Repository: nomad-coe/atomistic-parsers (language: python)

Issue:
Minimize test data size



Discussion / hints:

Fix patch:
diff --git a/.gitignore b/.gitignore
index 7277c87b..d29d3933 100644
--- a/.gitignore
+++ b/.gitignore
@@ -87,7 +87,6 @@ cover/
 *.pot
 
 # Django stuff:
-*.log
 local_settings.py
 db.sqlite3
 db.sqlite3-journal


Test patch:
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/commands.sh b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/commands.sh
new file mode 100755
index 00000000..2e31bc08
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/commands.sh
@@ -0,0 +1,3 @@
+gmx grompp -f water.298.mdp -c water.confout.gro -p water.top -o water.tpr
+
+gmx mdrun -s water.tpr -o water.trr
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/confout.gro b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/confout.gro
new file mode 100644
index 00000000..32347455
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/confout.gro
@@ -0,0 +1,651 @@
+spce water
+  648
+    1SOL     OW    1   0.426   0.088   1.636-13.9673 12.4078 22.1878
+    1SOL    HW1    2   0.352   0.147   1.669 -1.5059-57.5490329.2620
+    1SOL    HW2    3   0.390  -0.003   1.618-37.2790-24.9701181.7022
+    2SOL     OW    4   0.364   0.987   0.650-13.9210-27.0408 18.0101
+    2SOL    HW1    5   0.373   0.907   0.591-47.9367-73.6537 71.8370
+    2SOL    HW2    6   0.278   1.035   0.629 37.6265 45.0327-64.5414
+    3SOL     OW    7   1.292   1.625   1.681-10.1448-34.7248-15.8620
+    3SOL    HW1    8   1.335   1.670   1.759 10.4148-281.1416178.7220
+    3SOL    HW2    9   1.348   1.546   1.654-170.1105-194.0830 23.8965
+    4SOL     OW   10   0.932   1.024   1.591 93.8647-26.3226 41.6842
+    4SOL    HW1   11   0.953   1.109   1.542 41.9619-122.0775-234.3111
+    4SOL    HW2   12   0.973   1.028   1.682341.6951184.8703-17.6179
+    5SOL     OW   13   0.876   1.329   0.401 45.6370 31.0027 53.2322
+    5SOL    HW1   14   0.960   1.376   0.427 52.0685 91.6980-47.0148
+    5SOL    HW2   15   0.797   1.377   0.439 46.4986-43.2316172.9528
+    6SOL     OW   16   0.306   0.868   0.125 54.7991 53.8727  8.6492
+    6SOL    HW1   17   0.262   0.920   0.051101.7370115.9182 20.0710
+    6SOL    HW2   18   0.303   0.922   0.209 39.2052  2.5773 43.4162
+    7SOL     OW   19   1.517   1.571   0.936 38.9821-33.0947 -7.1129
+    7SOL    HW1   20   1.575   1.489   0.941  3.4982-57.7927 41.6366
+    7SOL    HW2   21   1.447   1.567   1.008 42.7246 46.3891  5.6468
+    8SOL     OW   22   1.712   1.516   1.179 71.6729 18.0324 53.4539
+    8SOL    HW1   23   1.783   1.586   1.172-35.1496170.9135171.5921
+    8SOL    HW2   24   1.625   1.553   1.147  3.1603-199.9608-287.2571
+    9SOL     OW   25   1.341   0.398   0.379-52.8438 -6.8257 48.2554
+    9SOL    HW1   26   1.253   0.431   0.413-149.9728264.2453-228.0589
+    9SOL    HW2   27   1.326   0.324   0.314-57.8849-11.7981 55.0494
+   10SOL     OW   28   1.415   0.983   1.618-11.0687  8.4389 45.7846
+   10SOL    HW1   29   1.370   0.894   1.617 61.3809-32.7938  2.0845
+   10SOL    HW2   30   1.400   1.028   1.530183.1282-105.9168-84.0700
+   11SOL     OW   31   0.577   1.438   1.083-30.1165 12.6360101.2994
+   11SOL    HW1   32   0.660   1.484   1.117174.1078-150.9986-45.3072
+   11SOL    HW2   33   0.582   1.429   0.984-62.2400-225.7647 93.6864
+   12SOL     OW   34   0.430   0.541   0.665 29.5485  0.0856-28.5184
+   12SOL    HW1   35   0.374   0.518   0.586-20.4098 71.0486-18.5435
+   12SOL    HW2   36   0.397   0.626   0.706220.5926149.7853-104.2971
+   13SOL     OW   37   1.497   0.943   1.174  3.7324-30.6288 -2.4836
+   13SOL    HW1   38   1.532   0.855   1.142-205.1263-112.0863-100.0433
+   13SOL    HW2   39   1.456   0.993   1.097-69.7814 45.1486 74.4047
+   14SOL     OW   40   1.421   1.199   0.726 48.2379 30.0920-16.9205
+   14SOL    HW1   41   1.384   1.291   0.712-212.6177-33.1966  6.1047
+   14SOL    HW2   42   1.492   1.181   0.658 87.7711220.4625-55.5873
+   15SOL     OW   43   0.622   0.004   0.840 28.3511 17.6734 54.6172
+   15SOL    HW1   44   0.590   0.006   0.934167.5217130.3636118.5710
+   15SOL    HW2   45   0.581   0.079   0.788118.7448127.9541119.5054
+   16SOL     OW   46   1.848   0.345   0.268 22.2647 -5.0223 -9.6604
+   16SOL    HW1   47   1.763   0.391   0.294 31.5226  0.8895 11.1689
+   16SOL    HW2   48   1.878   0.285   0.342-73.0452-179.6412-84.1987
+   17SOL     OW   49   0.695   0.112   1.704 21.2115-43.9783 36.3280
+   17SOL    HW1   50   0.686   0.131   1.801-62.4163 83.7988 14.8136
+   17SOL    HW2   51   0.606   0.121   1.659 70.2237 42.7109-65.9571
+   18SOL     OW   52   0.454   1.026   1.256-23.4042 -0.9782 29.8680
+   18SOL    HW1   53   0.467   1.105   1.316-161.1487 45.2787 16.8154
+   18SOL    HW2   54   0.363   0.987   1.273-124.2105 67.4499-182.0421
+   19SOL     OW   55   1.530   1.384   1.707 25.7267-17.4159-26.3546
+   19SOL    HW1   56   1.591   1.430   1.772-129.9292105.5033 71.0349
+   19SOL    HW2   57   1.462   1.330   1.756-404.2213364.9140181.4965
+   20SOL     OW   58   1.001   0.850   1.018-40.3162 -3.5126-36.1951
+   20SOL    HW1   59   0.986   0.768   1.073  8.1556 65.8294102.1348
+   20SOL    HW2   60   1.012   0.823   0.922156.2368-196.4528 -1.2000
+   21SOL     OW   61   0.847   0.982   0.323  2.3837-28.8490 51.8825
+   21SOL    HW1   62   0.787   1.044   0.273 72.8198-43.3939-71.7023
+   21SOL    HW2   63   0.819   0.977   0.419-104.7760 64.3102 34.8329
+   22SOL     OW   64   1.731   1.129   0.097-49.1847  9.8816-31.6738
+   22SOL    HW1   65   1.755   1.064   0.170215.6642 80.6755 -2.2331
+   22SOL    HW2   66   1.684   1.080   0.023-232.4439-96.1460111.4675
+   23SOL     OW   67   1.677   0.501   0.731 28.0816  4.0879-24.7884
+   23SOL    HW1   68   1.639   0.447   0.656-139.1874 91.3756-25.4879
+   23SOL    HW2   69   1.743   0.567   0.694-114.0103115.4964-148.2934
+   24SOL     OW   70   1.558   1.741   1.577 13.6198107.0744 33.0771
+   24SOL    HW1   71   1.652   1.710   1.587-31.7326-88.8661 67.4780
+   24SOL    HW2   72   1.504   1.671   1.530-120.4785203.4769 12.5763
+   25SOL     OW   73   0.257   1.340   1.348 33.4529 25.3774 31.0597
+   25SOL    HW1   74   0.339   1.287   1.369 89.1755-105.0821-262.8328
+   25SOL    HW2   75   0.277   1.407   1.277-77.5362-88.6248-149.4228
+   26SOL     OW   76   1.444   1.143   0.412-24.0424 41.6102 18.4343
+   26SOL    HW1   77   1.389   1.184   0.339-35.3943 72.6672 43.1785
+   26SOL    HW2   78   1.474   1.052   0.384-37.0615 48.1940-20.1927
+   27SOL     OW   79   1.222   1.808   0.582-29.9620 38.6184 28.1779
+   27SOL    HW1   80   1.165   1.885   0.553 60.9032 65.5868-372.5974
+   27SOL    HW2   81   1.173   1.722   0.567-122.0624 39.1992-437.2680
+   28SOL     OW   82   1.698   1.261   1.169  9.2525 -5.8287 33.8837
+   28SOL    HW1   83   1.788   1.233   1.203  9.1323 77.9594125.5387
+   28SOL    HW2   84   1.690   1.361   1.175-93.3440 -9.7952 39.6576
+   29SOL     OW   85   0.580   0.786   1.159  0.2606 14.7079 12.1571
+   29SOL    HW1   86   0.598   0.813   1.065-92.7804 86.9023  7.6468
+   29SOL    HW2   87   0.551   0.866   1.211124.5774  1.1386133.0648
+   30SOL     OW   88   0.187   1.176   0.904-23.0591-48.9772  0.1718
+   30SOL    HW1   89   0.281   1.198   0.930 61.5112 72.6512-247.2136
+   30SOL    HW2   90   0.175   1.077   0.900175.5234-92.9346-91.7069
+   31SOL     OW   91   0.070   1.403   0.834-25.1541 -8.4313-22.4086
+   31SOL    HW1   92   0.128   1.332   0.874175.5916199.6435264.0346
+   31SOL    HW2   93  -0.026   1.383   0.854-40.8092-220.8492-149.9120
+   32SOL     OW   94   0.997   1.654   1.758 26.2246 21.1027-83.1112
+   32SOL    HW1   95   1.063   1.592   1.716118.7435-153.1195188.9399
+   32SOL    HW2   96   1.046   1.730   1.802 21.7105 -9.1385-20.1965
+   33SOL     OW   97   1.850   0.027   0.094-33.6442 25.6172-39.1405
+   33SOL    HW1   98   1.761   0.045   0.137-48.2624-285.0848380.6955
+   33SOL    HW2   99   1.865  -0.072   0.090291.5677 22.3545-76.6202
+   34SOL     OW  100   1.164   1.083   0.680-64.8201-34.3293  1.2062
+   34SOL    HW1  101   1.120   1.121   0.762 52.2697-19.8283 68.7396
+   34SOL    HW2  102   1.260   1.108   0.679-61.6092  8.6702-173.1218
+   35SOL     OW  103   0.161   0.675   1.032 16.5942 12.8653 29.6375
+   35SOL    HW1  104   0.114   0.596   0.992147.3756-27.1944-83.6003
+   35SOL    HW2  105   0.167   0.664   1.131-70.7071-51.9005 33.3687
+   36SOL     OW  106   1.546   0.232   0.866 69.5382  1.3864 14.6880
+   36SOL    HW1  107   1.524   0.135   0.865 88.8682-11.0068127.7304
+   36SOL    HW2  108   1.468   0.285   0.834  7.7914-49.8435 67.7309
+   37SOL     OW  109   0.610   1.538   1.640 40.1819 32.5955-70.1114
+   37SOL    HW1  110   0.514   1.563   1.647 33.6175 59.1509-176.6717
+   37SOL    HW2  111   0.664   1.620   1.617 66.6451  1.3406-130.7114
+   38SOL     OW  112   0.168   0.205   1.523 31.3558  6.9521-42.9448
+   38SOL    HW1  113   0.124   0.283   1.480178.7965117.2873-34.2349
+   38SOL    HW2  114   0.161   0.213   1.622163.3073125.4875-26.0664
+   39SOL     OW  115   1.005   0.124   0.570-33.0505-19.3479 20.5101
+   39SOL    HW1  116   0.945   0.183   0.625-21.5128 78.7010-56.8380
+   39SOL    HW2  117   0.949   0.067   0.510-53.6005 35.3355-16.3782
+   40SOL     OW  118   1.113   1.267   1.538  1.5754-26.5462-47.3246
+   40SOL    HW1  119   1.187   1.297   1.600 44.7804161.7350-150.9154
+   40SOL    HW2  120   1.147   1.195   1.479-22.6326-170.0822 82.4626
+   41SOL     OW  121   1.844   0.845   1.764 36.4947-53.8131 67.0465
+   41SOL    HW1  122   1.767   0.890   1.718-38.5323-309.0452-240.3358
+   41SOL    HW2  123   1.930   0.884   1.732-14.9440-62.8988-192.8409
+   42SOL     OW  124   1.206   0.988   1.180  5.7631-17.8782 14.0630
+   42SOL    HW1  125   1.140   0.923   1.142 45.0881-41.3063-17.3201
+   42SOL    HW2  126   1.268   1.019   1.107 -7.0537 50.7977 29.0602
+   43SOL     OW  127   1.126   0.661   0.131 13.9456-36.3827-21.9770
+   43SOL    HW1  128   1.088   0.637   0.042165.9383-38.2379-102.6426
+   43SOL    HW2  129   1.103   0.590   0.197-120.3243-26.8320-43.1823
+   44SOL     OW  130   0.529   0.700   0.187-52.4817-33.1630 10.9717
+   44SOL    HW1  131   0.445   0.752   0.173-42.5842 -4.0401 50.3283
+   44SOL    HW2  132   0.587   0.708   0.107-45.0346 31.1172 20.4571
+   45SOL     OW  133   1.029   1.552   0.897 21.6802 28.8750 43.5692
+   45SOL    HW1  134   0.961   1.480   0.908-52.0291-37.9303-287.2061
+   45SOL    HW2  135   1.098   1.544   0.969-165.1239-68.6277281.0963
+   46SOL     OW  136   1.340   1.740   1.242 96.2162 -5.3670 43.6129
+   46SOL    HW1  137   1.316   1.816   1.181-17.2261-169.6307-198.1648
+   46SOL    HW2  138   1.284   1.745   1.324-151.8875 70.1954-78.9657
+   47SOL     OW  139   0.997   0.762   1.526 11.1791 26.8464-45.1449
+   47SOL    HW1  140   0.970   0.857   1.512  9.5238 18.3398-124.8906
+   47SOL    HW2  141   0.980   0.710   1.442188.4527  0.6912-86.5159
+   48SOL     OW  142   1.025   1.825   0.224 15.6447-33.6057 38.4020
+   48SOL    HW1  143   0.974   1.905   0.254-106.5145-68.7715-38.4225
+   48SOL    HW2  144   1.067   1.844   0.136-139.5101-69.9990-64.6021
+   49SOL     OW  145   1.495   0.133   1.415-49.9980 53.1707 20.7615
+   49SOL    HW1  146   1.445   0.133   1.329-22.8137-94.7283 -8.7084
+   49SOL    HW2  147   1.548   0.049   1.423376.4646188.7912-60.1497
+   50SOL     OW  148   1.014   1.115   0.889 21.7276 -9.6999 23.9110
+   50SOL    HW1  149   1.001   1.041   0.955 54.8673-109.6559-66.0414
+   50SOL    HW2  150   0.956   1.193   0.913-127.2117-110.8613 62.0366
+   51SOL     OW  151   0.712   0.120   0.420  9.3998 10.7379 48.0971
+   51SOL    HW1  152   0.768   0.202   0.430-71.2581131.4084-164.5388
+   51SOL    HW2  153   0.619   0.146   0.396  4.0903-98.3087-204.7770
+   52SOL     OW  154   1.404   1.446   0.227-58.6914  9.7290-26.8398
+   52SOL    HW1  155   1.356   1.526   0.264 -7.4774 10.7797 49.7963
+   52SOL    HW2  156   1.340   1.370   0.216-90.9249 31.7806 -0.0714
+   53SOL     OW  157   1.656   0.369   1.835-20.3425-57.4654 99.5781
+   53SOL    HW1  158   1.618   0.360   1.743-47.6115-118.0990114.4594
+   53SOL    HW2  159   1.755   0.383   1.829 11.0410-209.3157 53.9757
+   54SOL     OW  160   0.688   0.448   0.982-18.8207-10.5775-30.4327
+   54SOL    HW1  161   0.728   0.536   0.956 78.0215-64.2976-94.3827
+   54SOL    HW2  162   0.589   0.457   0.988-16.8462 95.6972-54.6218
+   55SOL     OW  163   1.429   0.529   1.362 53.8122 24.6945-10.1107
+   55SOL    HW1  164   1.388   0.439   1.377-288.2676 50.2059-234.5688
+   55SOL    HW2  165   1.475   0.558   1.446-152.7360-200.7875296.6476
+   56SOL     OW  166   0.389   0.197   0.107 47.6096  6.8414 54.6401
+   56SOL    HW1  167   0.299   0.192   0.062-167.1254 23.3275341.6493
+   56SOL    HW2  168   0.431   0.106   0.105-102.3292-79.2690 52.5607
+   57SOL     OW  169   0.039   0.312   0.548-56.9993-25.3407 -6.4283
+   57SOL    HW1  170  -0.036   0.376   0.527-82.1827-28.4031 61.0014
+   57SOL    HW2  171   0.017   0.262   0.631 88.8464106.5301149.3492
+   58SOL     OW  172   0.780   1.710   0.210  3.7932-13.9517 -0.8350
+   58SOL    HW1  173   0.865   1.762   0.207 28.9087-51.7105 17.0751
+   58SOL    HW2  174   0.739   1.718   0.301-17.1323 11.1688-11.9903
+   59SOL     OW  175   0.716   0.743   0.401 60.1061-39.6994-105.6632
+   59SOL    HW1  176   0.645   0.723   0.334-37.9726 64.8684-50.2933
+   59SOL    HW2  177   0.791   0.792   0.356 66.5610-88.9249-154.4908
+   60SOL     OW  178   1.367   0.717   1.858 51.5026 -6.1063-11.1662
+   60SOL    HW1  179   1.352   0.745   1.763 -8.8461368.2159 29.8883
+   60SOL    HW2  180   1.279   0.705   1.904 38.4251 98.7937  4.8291
+   61SOL     OW  181   1.682   1.335   0.897  3.7651-22.5132 91.9982
+   61SOL    HW1  182   1.696   1.295   0.807363.3678 62.7340 33.0644
+   61SOL    HW2  183   1.681   1.262   0.966-145.4328-86.8003 42.6618
+   62SOL     OW  184   0.077   1.666   1.175 12.8018  7.5786-47.5063
+   62SOL    HW1  185   0.075   1.730   1.252-104.4738-163.0260144.3386
+   62SOL    HW2  186   0.155   1.604   1.186-83.7154-126.8702 97.0635
+   63SOL     OW  187   1.644   1.780   0.790-56.0677 54.2383-69.3637
+   63SOL    HW1  188   1.736   1.792   0.827  7.5291 47.0714-198.0564
+   63SOL    HW2  189   1.603   1.697   0.828-111.3891144.4512142.1144
+   64SOL     OW  190   1.653   1.398   0.121-48.9907 70.5025-34.4849
+   64SOL    HW1  191   1.660   1.299   0.108-115.9012 58.6892  0.7058
+   64SOL    HW2  192   1.576   1.419   0.180-83.3976148.0987-97.0606
+   65SOL     OW  193   1.441   1.321   1.283 53.2576  7.6934 12.7460
+   65SOL    HW1  194   1.365   1.350   1.225137.8637398.6022-41.6267
+   65SOL    HW2  195   1.515   1.286   1.227 11.4593-116.1499 19.7391
+   66SOL     OW  196   0.280   1.704   0.285-31.6045 26.1065-78.5379
+   66SOL    HW1  197   0.224   1.782   0.314101.7924104.3011 33.9232
+   66SOL    HW2  198   0.260   1.625   0.344 56.9858103.9277 94.2061
+   67SOL     OW  199   0.167   0.612   1.303  9.8237 -8.9091-17.3361
+   67SOL    HW1  200   0.215   0.634   1.388-127.3960248.4545 46.4351
+   67SOL    HW2  201   0.099   0.683   1.285-54.3905-82.2479-305.5888
+   68SOL     OW  202   0.227   1.598   0.015 12.8305 13.0114 78.9304
+   68SOL    HW1  203   0.261   1.634   0.102-105.0839229.9274 69.7547
+   68SOL    HW2  204   0.276   1.643  -0.060  1.4696-35.8638 40.2786
+   69SOL     OW  205   1.646   0.325   1.550-16.5714 13.9251 21.1791
+   69SOL    HW1  206   1.689   0.376   1.476-201.6196163.2692-23.8253
+   69SOL    HW2  207   1.591   0.251   1.512-149.2312117.7187-33.7103
+   70SOL     OW  208   0.057   0.426   0.009  8.3333-41.9916 19.5485
+   70SOL    HW1  209   0.145   0.472   0.021194.8294-299.2415 90.7700
+   70SOL    HW2  210   0.033   0.378   0.093 76.6111-294.4149-61.0192
+   71SOL     OW  211   0.363   0.367   1.407 17.7921-62.4919 -5.9309
+   71SOL    HW1  212   0.347   0.455   1.451 92.8322 46.2696-150.1824
+   71SOL    HW2  213   0.298   0.299   1.441-160.2426 83.5176 23.4921
+   72SOL     OW  214   0.791   1.729   0.502 55.2501 46.9220 12.3146
+   72SOL    HW1  215   0.797   1.716   0.601-40.3340120.7924 35.6514
+   72SOL    HW2  216   0.742   1.813   0.483-15.7181 -7.4639-96.5078
+   73SOL     OW  217   0.110   0.035   0.353-36.5449-18.6454-53.4733
+   73SOL    HW1  218   0.054  -0.002   0.427 62.2280-110.2079-11.4311
+   73SOL    HW2  219   0.051   0.056   0.274-131.3997-198.1637-57.3784
+   74SOL     OW  220   1.812   0.715   0.128 37.8756  5.5021 19.5578
+   74SOL    HW1  221   1.825   0.748   0.035137.1390-54.9398  4.6624
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+   75SOL    HW1  224   0.717   1.577   0.454-66.0025 22.5888 77.4254
+   75SOL    HW2  225   0.556   1.549   0.455-140.4222168.9195-272.2048
+   76SOL     OW  226   0.975   0.241   0.310 29.5575-10.5251-34.0813
+   76SOL    HW1  227   0.952   0.324   0.260-32.4702 -0.4058  5.9055
+   76SOL    HW2  228   1.009   0.265   0.401-232.6191  6.7907107.5064
+   77SOL     OW  229   1.630   0.288   1.117 -2.8154  3.2749-40.3689
+   77SOL    HW1  230   1.724   0.287   1.150 41.6335 52.2062-144.5461
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+   78SOL     OW  232   0.259   0.618   1.812-26.7639 70.1509 20.6164
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+   79SOL    HW1  236   1.192   1.377   0.421 -5.5591 85.4857 -3.3895
+   79SOL    HW2  237   1.149   1.246   0.508 94.7102 30.3018-28.6246
+   80SOL     OW  238   1.130   0.025   1.845-41.1533-53.4410-51.4628
+   80SOL    HW1  239   1.225   0.029   1.815-42.2911146.8126-98.8530
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+   82SOL    HW1  245   0.419   1.514   1.140-102.6878-83.1853-86.8532
+   82SOL    HW2  246   0.368   1.621   1.252144.5465 22.7966-45.2240
+   83SOL     OW  247   1.163   1.329   1.193  6.3457-12.0611-74.2426
+   83SOL    HW1  248   1.165   1.238   1.152130.2292-93.4473 62.4272
+   83SOL    HW2  249   1.095   1.331   1.266196.4037-218.1826225.5575
+   84SOL     OW  250   0.027   1.813   0.915 10.0829 43.5197-49.9808
+   84SOL    HW1  251   0.053   1.784   1.007154.5595311.8993 49.4842
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+   85SOL    HW1  254   0.701   1.727   1.153-99.1918-50.8890-22.8053
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+   86SOL     OW  256   1.579   0.581   0.117 75.2937 70.8671-61.6703
+   86SOL    HW1  257   1.598   0.500   0.062125.4453 65.9161-39.7883
+   86SOL    HW2  258   1.521   0.644   0.065201.0075118.9197-174.0342
+   87SOL     OW  259   0.910   1.268   1.264-63.6289-30.0108 -6.5695
+   87SOL    HW1  260   0.876   1.315   1.346 -6.7348-187.4783137.2965
+   87SOL    HW2  261   0.875   1.174   1.263  5.7511-64.4924-121.9058
+   88SOL     OW  262   0.719   0.151   0.106 30.0211 53.1974-16.9552
+   88SOL    HW1  263   0.799   0.165   0.165219.5956-263.8369-78.6550
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+   89SOL     OW  265   0.105   1.081   0.613 -7.5537 34.0847  7.9259
+   89SOL    HW1  266   0.022   1.025   0.618 17.9372-61.9272-181.8329
+   89SOL    HW2  267   0.109   1.141   0.693-45.2543-205.0838267.4031
+   90SOL     OW  268   0.287   0.594   1.544-10.5076-25.5504-23.3647
+   90SOL    HW1  269   0.378   0.636   1.545-20.1623  5.0707 71.3171
+   90SOL    HW2  270   0.245   0.605   1.634-177.2899115.6457-89.1853
+   91SOL     OW  271   1.765   0.954   0.296 32.3696-59.2512-14.3992
+   91SOL    HW1  272   1.729   0.944   0.388217.2239-18.4851 88.3424
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+   92SOL    HW1  275   0.547   1.691   0.675-106.1275-10.5460 14.9385
+   92SOL    HW2  276   0.436   1.608   0.760-150.5941120.0433 99.8438
+   93SOL     OW  277   1.639   0.421   0.470 20.8789-63.5933 51.3667
+   93SOL    HW1  278   1.598   0.330   0.467-13.9903-67.9285213.9523
+   93SOL    HW2  279   1.571   0.490   0.447  1.0403-77.8366 65.5174
+   94SOL     OW  280   1.366   0.828   0.559-28.0927 11.7553  4.6567
+   94SOL    HW1  281   1.296   0.895   0.533-57.4013 29.7304108.8258
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+   95SOL     OW  283   1.259   1.209   0.201 59.1861 10.7405 51.7318
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+   95SOL    HW2  285   1.316   1.202   0.119127.5656174.9085 64.5093
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+   96SOL    HW1  287   0.902   1.323   1.082 98.3592 81.9929 -2.2763
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+   97SOL    HW1  290   0.543   1.097   0.250-19.8098-44.4273  2.6963
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+  103SOL     OW  307   0.132   1.246   0.145 60.3483 44.7435 -4.8008
+  103SOL    HW1  308   0.123   1.319   0.213 93.8435225.4491-150.4258
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+  111SOL     OW  331   1.277   1.543   1.061-12.2505 50.8945 -1.0165
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+  112SOL    HW1  335  -0.008   0.152   1.324-185.8581 16.5000 73.2580
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+  119SOL    HW1  356   0.603   1.761   0.173127.8279 88.7752-75.4470
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+  123SOL    HW1  368   0.949   0.099   1.593-32.8113171.5539 52.9133
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+  131SOL     OW  391   0.000   0.813   1.257 57.2750 -5.9687 16.5093
+  131SOL    HW1  392  -0.034   0.802   1.164 77.1700-117.3816 15.9955
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+  139SOL     OW  415   1.610   0.675   1.489 30.9472  3.5130 37.0610
+  139SOL    HW1  416   1.685   0.653   1.551 80.3541 58.1857  2.7575
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+  140SOL     OW  418   0.432   1.379   0.576  0.3164 19.4121  0.4981
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+  141SOL     OW  421   1.327   0.308   0.737 -5.8622-39.3586 10.1844
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+  143SOL     OW  427   1.227   0.703   1.245  9.2154 35.5012-94.0099
+  143SOL    HW1  428   1.291   0.635   1.281 64.2701 82.1352-97.7898
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diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/ener.edr b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/ener.edr
new file mode 100644
index 00000000..08ca1aa3
Binary files /dev/null and b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/ener.edr differ
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/md.log b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/md.log
new file mode 100644
index 00000000..43a612d0
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/md.log
@@ -0,0 +1,484 @@
+Log file opened on Wed Jan  3 15:16:49 2024
+Host: FAIRmat-AreaC2-Rudzinski  pid: 406916  rank ID: 0  number of ranks:  1
+                      :-) GROMACS - gmx mdrun, 2018.6 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar    Aldert van Buuren   Rudi van Drunen     Anton Feenstra  
+  Gerrit Groenhof    Aleksei Iupinov   Christoph Junghans   Anca Hamuraru   
+ Vincent Hindriksen Dimitrios Karkoulis    Peter Kasson        Jiri Kraus    
+  Carsten Kutzner      Per Larsson      Justin A. Lemkul    Viveca Lindahl  
+  Magnus Lundborg   Pieter Meulenhoff    Erik Marklund      Teemu Murtola   
+    Szilard Pall       Sander Pronk      Roland Schulz     Alexey Shvetsov  
+   Michael Shirts     Alfons Sijbers     Peter Tieleman    Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2017, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx mdrun, version 2018.6
+Executable:   /home/jfrudzinski/miniconda3/envs/martignac_2/bin/gmx
+Data prefix:  /home/jfrudzinski/miniconda3/envs/martignac_2
+Working dir:  /home/jfrudzinski/work/DEV_Examples/GRO_DEV/MD_Overview/Water/water_AA_integrators_1frame/bd
+Command line:
+  gmx mdrun -s water.tpr -o water.trr
+
+GROMACS version:    2018.6
+Precision:          single
+Memory model:       64 bit
+MPI library:        thread_mpi
+OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
+GPU support:        OpenCL
+SIMD instructions:  SSE2
+FFT library:        fftw-3.3.8-sse2-avx
+RDTSCP usage:       disabled
+TNG support:        enabled
+Hwloc support:      hwloc-1.11.9
+Tracing support:    disabled
+Built on:           2019-05-12 20:18:02
+Built by:           root@default-0e84dd72-7298-44a4-a670-e10728e370dd [CMAKE]
+Build OS/arch:      Linux 4.4.0-96-generic x86_64
+Build CPU vendor:   Unknown
+Build CPU brand:    Unknown
+Build CPU family:   0   Model: 0   Stepping: 0
+Build CPU features: Unknown
+C compiler:         /opt/conda/conda-bld/gromacs_1557692095347/_build_env/bin/x86_64-conda_cos6-linux-gnu-cc GNU 7.3.0
+C compiler flags:    -msse2   -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -I/home/jfrudzinski/miniconda3/envs/martignac_2/include -fdebug-prefix-map=/opt/conda/conda-bld/gromacs_1557692095347/work=/usr/local/src/conda/gromacs-2018.6 -fdebug-prefix-map=/home/jfrudzinski/miniconda3/envs/martignac_2=/usr/local/src/conda-prefix  -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
+C++ compiler:       /opt/conda/conda-bld/gromacs_1557692095347/_build_env/bin/x86_64-conda_cos6-linux-gnu-c++ GNU 7.3.0
+C++ compiler flags:  -msse2   -fvisibility-inlines-hidden -std=c++17 -fmessage-length=0 -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -I/home/jfrudzinski/miniconda3/envs/martignac_2/include -fdebug-prefix-map=/opt/conda/conda-bld/gromacs_1557692095347/work=/usr/local/src/conda/gromacs-2018.6 -fdebug-prefix-map=/home/jfrudzinski/miniconda3/envs/martignac_2=/usr/local/src/conda-prefix -std=c++11   -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
+OpenCL include dir: /home/jfrudzinski/miniconda3/envs/martignac_2/include
+OpenCL library:     /home/jfrudzinski/miniconda3/envs/martignac_2/lib/libOpenCL.so
+OpenCL version:     2.0
+
+NOTE: Detection of GPUs failed. The API reported:
+            GROMACS cannot run tasks on a GPU.
+
+Running on 1 node with total 4 cores, 8 logical cores, 0 compatible GPUs
+Hardware detected:
+  CPU info:
+    Vendor: Intel
+    Brand:  11th Gen Intel(R) Core(TM) i7-1185G7 @ 3.00GHz
+    Family: 6   Model: 140   Stepping: 1
+    Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
+    Number of AVX-512 FMA units: Cannot run AVX-512 detection - assuming 2
+  Hardware topology: Full, with devices
+    Sockets, cores, and logical processors:
+      Socket  0: [   0   4] [   1   5] [   2   6] [   3   7]
+    Numa nodes:
+      Node  0 (16138244096 bytes mem):   0   1   2   3   4   5   6   7
+      Latency:
+               0
+         0  1.00
+    Caches:
+      L1: 49152 bytes, linesize 64 bytes, assoc. 12, shared 2 ways
+      L2: 1310720 bytes, linesize 64 bytes, assoc. 20, shared 2 ways
+      L3: 12582912 bytes, linesize 64 bytes, assoc. 12, shared 8 ways
+    PCI devices:
+      0000:00:02.0  Id: 8086:9a49  Class: 0x0300  Numa: 0
+      0000:00:0e.0  Id: 8086:9a0b  Class: 0x0104  Numa: 0
+      0000:00:14.3  Id: 8086:a0f0  Class: 0x0280  Numa: 0
+      0000:00:1f.6  Id: 8086:15fb  Class: 0x0200  Numa: 0
+
+Highest SIMD level requested by all nodes in run: AVX_512
+SIMD instructions selected at compile time:       SSE2
+This program was compiled for different hardware than you are running on,
+which could influence performance.
+
+The current CPU can measure timings more accurately than the code in
+gmx mdrun was configured to use. This might affect your simulation
+speed as accurate timings are needed for load-balancing.
+Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
+Lindahl
+GROMACS: High performance molecular simulations through multi-level
+parallelism from laptops to supercomputers
+SoftwareX 1 (2015) pp. 19-25
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
+Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
+GROMACS
+In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
+Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
+GROMACS 4.5: a high-throughput and highly parallel open source molecular
+simulation toolkit
+Bioinformatics 29 (2013) pp. 845-54
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
+GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
+molecular simulation
+J. Chem. Theory Comput. 4 (2008) pp. 435-447
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
+Berendsen
+GROMACS: Fast, Flexible and Free
+J. Comp. Chem. 26 (2005) pp. 1701-1719
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+E. Lindahl and B. Hess and D. van der Spoel
+GROMACS 3.0: A package for molecular simulation and trajectory analysis
+J. Mol. Mod. 7 (2001) pp. 306-317
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+H. J. C. Berendsen, D. van der Spoel and R. van Drunen
+GROMACS: A message-passing parallel molecular dynamics implementation
+Comp. Phys. Comm. 91 (1995) pp. 43-56
+-------- -------- --- Thank You --- -------- --------
+
+Input Parameters:
+   integrator                     = bd
+   tinit                          = 0
+   dt                             = 0.0001
+   nsteps                         = 1
+   init-step                      = 0
+   simulation-part                = 1
+   comm-mode                      = Linear
+   nstcomm                        = 1
+   bd-fric                        = 0
+   ld-seed                        = -536582013
+   emtol                          = 10
+   emstep                         = 0.01
+   niter                          = 20
+   fcstep                         = 0
+   nstcgsteep                     = 1000
+   nbfgscorr                      = 10
+   rtpi                           = 0.05
+   nstxout                        = 1
+   nstvout                        = 1
+   nstfout                        = 1
+   nstlog                         = 1
+   nstcalcenergy                  = 1
+   nstenergy                      = 1
+   nstxout-compressed             = 0
+   compressed-x-precision         = 1000
+   cutoff-scheme                  = Verlet
+   nstlist                        = 1
+   ns-type                        = Grid
+   pbc                            = xyz
+   periodic-molecules             = false
+   verlet-buffer-tolerance        = 0.005
+   rlist                          = 0.9
+   coulombtype                    = PME
+   coulomb-modifier               = Potential-shift
+   rcoulomb-switch                = 0
+   rcoulomb                       = 0.9
+   epsilon-r                      = 1
+   epsilon-rf                     = inf
+   vdw-type                       = Cut-off
+   vdw-modifier                   = Potential-shift
+   rvdw-switch                    = 0
+   rvdw                           = 0.9
+   DispCorr                       = EnerPres
+   table-extension                = 1
+   fourierspacing                 = 0.08
+   fourier-nx                     = 24
+   fourier-ny                     = 24
+   fourier-nz                     = 24
+   pme-order                      = 6
+   ewald-rtol                     = 1e-06
+   ewald-rtol-lj                  = 0.001
+   lj-pme-comb-rule               = Geometric
+   ewald-geometry                 = 0
+   epsilon-surface                = 0
+   implicit-solvent               = No
+   gb-algorithm                   = Still
+   nstgbradii                     = 1
+   rgbradii                       = 1
+   gb-epsilon-solvent             = 80
+   gb-saltconc                    = 0
+   gb-obc-alpha                   = 1
+   gb-obc-beta                    = 0.8
+   gb-obc-gamma                   = 4.85
+   gb-dielectric-offset           = 0.009
+   sa-algorithm                   = Ace-approximation
+   sa-surface-tension             = 2.05016
+   tcoupl                         = No
+   nsttcouple                     = -1
+   nh-chain-length                = 0
+   print-nose-hoover-chain-variables = false
+   pcoupl                         = No
+   pcoupltype                     = Isotropic
+   nstpcouple                     = -1
+   tau-p                          = 1
+   compressibility (3x3):
+      compressibility[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      compressibility[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+   ref-p (3x3):
+      ref-p[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      ref-p[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+   refcoord-scaling               = No
+   posres-com (3):
+      posres-com[0]= 0.00000e+00
+      posres-com[1]= 0.00000e+00
+      posres-com[2]= 0.00000e+00
+   posres-comB (3):
+      posres-comB[0]= 0.00000e+00
+      posres-comB[1]= 0.00000e+00
+      posres-comB[2]= 0.00000e+00
+   QMMM                           = false
+   QMconstraints                  = 0
+   QMMMscheme                     = 0
+   MMChargeScaleFactor            = 1
+qm-opts:
+   ngQM                           = 0
+   constraint-algorithm           = Lincs
+   continuation                   = false
+   Shake-SOR                      = false
+   shake-tol                      = 0.0001
+   lincs-order                    = 4
+   lincs-iter                     = 1
+   lincs-warnangle                = 30
+   nwall                          = 0
+   wall-type                      = 9-3
+   wall-r-linpot                  = -1
+   wall-atomtype[0]               = -1
+   wall-atomtype[1]               = -1
+   wall-density[0]                = 0
+   wall-density[1]                = 0
+   wall-ewald-zfac                = 3
+   pull                           = false
+   awh                            = false
+   rotation                       = false
+   interactiveMD                  = false
+   disre                          = No
+   disre-weighting                = Conservative
+   disre-mixed                    = false
+   dr-fc                          = 1000
+   dr-tau                         = 0
+   nstdisreout                    = 100
+   orire-fc                       = 0
+   orire-tau                      = 0
+   nstorireout                    = 100
+   free-energy                    = no
+   cos-acceleration               = 0
+   deform (3x3):
+      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+   simulated-tempering            = false
+   swapcoords                     = no
+   userint1                       = 0
+   userint2                       = 0
+   userint3                       = 0
+   userint4                       = 0
+   userreal1                      = 0
+   userreal2                      = 0
+   userreal3                      = 0
+   userreal4                      = 0
+   applied-forces:
+     electric-field:
+       x:
+         E0                       = 0
+         omega                    = 0
+         t0                       = 0
+         sigma                    = 0
+       y:
+         E0                       = 0
+         omega                    = 0
+         t0                       = 0
+         sigma                    = 0
+       z:
+         E0                       = 0
+         omega                    = 0
+         t0                       = 0
+         sigma                    = 0
+grpopts:
+   nrdf:        1293
+   ref-t:         298
+   tau-t:         0.5
+annealing:          No
+annealing-npoints:           0
+   acc:	           0           0           0
+   nfreeze:           N           N           N
+   energygrp-flags[  0]: 0
+
+
+Using 1 MPI thread
+Using 8 OpenMP threads 
+
+Pinning threads with an auto-selected logical core stride of 1
+System total charge: 0.000
+Will do PME sum in reciprocal space for electrostatic interactions.
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
+A smooth particle mesh Ewald method
+J. Chem. Phys. 103 (1995) pp. 8577-8592
+-------- -------- --- Thank You --- -------- --------
+
+Using a Gaussian width (1/beta) of 0.260197 nm for Ewald
+Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-06
+Initialized non-bonded Ewald correction tables, spacing: 8.41e-04 size: 1071
+
+Long Range LJ corr.: <C6> 2.9078e-04
+Generated table with 950 data points for Ewald.
+Tabscale = 500 points/nm
+Generated table with 950 data points for LJ6.
+Tabscale = 500 points/nm
+Generated table with 950 data points for LJ12.
+Tabscale = 500 points/nm
+
+Using SIMD 4x4 nonbonded short-range kernels
+
+Using a 4x4 pair-list setup:
+  updated every 1 steps, buffer 0.000 nm, rlist 0.900 nm
+At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
+  updated every 1 steps, buffer 0.000 nm, rlist 0.900 nm
+
+Using geometric Lennard-Jones combination rule
+
+Removing pbc first time
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+S. Miyamoto and P. A. Kollman
+SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
+Water Models
+J. Comp. Chem. 13 (1992) pp. 952-962
+-------- -------- --- Thank You --- -------- --------
+
+
+Intra-simulation communication will occur every 1 steps.
+Center of mass motion removal mode is Linear
+We have the following groups for center of mass motion removal:
+  0:  rest
+There are: 648 Atoms
+
+Constraining the starting coordinates (step 0)
+RMS relative constraint deviation after constraining: 0.00e+00
+
+Started mdrun on rank 0 Wed Jan  3 15:16:50 2024
+           Step           Time
+              0        0.00000
+
+   Energies (kJ/mol)
+        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.      Potential
+    1.98181e+03   -1.08747e+02   -1.21912e+04    1.28385e+02   -1.01898e+04
+    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
+    9.27995e+02   -9.26177e+03    1.72641e+02   -2.80811e+02    1.28268e+04
+
+           Step           Time
+              1        0.00010
+
+Writing checkpoint, step 1 at Wed Jan  3 15:16:50 2024
+
+
+   Energies (kJ/mol)
+        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.      Potential
+    1.96138e+03   -1.08747e+02   -1.17446e+04    1.72185e+02   -9.71979e+03
+    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
+    1.94505e+03   -7.77474e+03    3.61850e+02   -2.80811e+02    1.54564e+04
+
+	<======  ###############  ==>
+	<====  A V E R A G E S  ====>
+	<==  ###############  ======>
+
+	Statistics over 2 steps using 2 frames
+
+   Energies (kJ/mol)
+        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.      Potential
+    1.97160e+03   -1.08747e+02   -1.19679e+04    1.50285e+02   -9.95478e+03
+    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
+    1.43652e+03   -8.51825e+03    2.67245e+02   -2.80811e+02    1.41416e+04
+
+   Total Virial (kJ/mol)
+   -2.25567e+03   -3.09550e+01    1.24819e+02
+   -3.09511e+01   -2.32523e+03   -1.17361e+02
+    1.24815e+02   -1.17364e+02   -2.21069e+03
+
+   Pressure (bar)
+    1.41676e+04    1.72172e+02   -6.10476e+02
+    1.72152e+02    1.43984e+04    5.19562e+02
+   -6.10456e+02    5.19580e+02    1.38588e+04
+
+
+	M E G A - F L O P S   A C C O U N T I N G
+
+ NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
+ RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
+ W3=SPC/TIP3p  W4=TIP4p (single or pairs)
+ V&F=Potential and force  V=Potential only  F=Force only
+
+ Computing:                               M-Number         M-Flops  % Flops
+-----------------------------------------------------------------------------
+ Pair Search distance check               0.306912           2.762     8.6
+ NxN QSTab Elec. + LJ [V&F]               0.206104          12.160    37.9
+ NxN QSTab Elec. [V&F]                    0.201528           8.263    25.8
+ Calc Weights                             0.003888           0.140     0.4
+ Spread Q Bspline                         0.279936           0.560     1.7
+ Gather F Bspline                         0.279936           1.680     5.2
+ 3D-FFT                                   0.760588           6.085    19.0
+ Solve PME                                0.001152           0.074     0.2
+ Shift-X                                  0.001296           0.008     0.0
+ Virial                                   0.001386           0.025     0.1
+ Stop-CM                                  0.001944           0.019     0.1
+ Calc-Ekin                                0.001944           0.052     0.2
+ Constraint-V                             0.001296           0.010     0.0
+ Constraint-Vir                           0.001296           0.031     0.1
+ Settle                                   0.000648           0.209     0.7
+-----------------------------------------------------------------------------
+ Total                                                      32.078   100.0
+-----------------------------------------------------------------------------
+
+
+     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G
+
+On 1 MPI rank, each using 8 OpenMP threads
+
+ Computing:          Num   Num      Call    Wall time         Giga-Cycles
+                     Ranks Threads  Count      (s)         total sum    %
+-----------------------------------------------------------------------------
+ Neighbor search        1    8          2       0.002          0.027   8.7
+ Force                  1    8          2       0.000          0.004   1.4
+ PME mesh               1    8          2       0.000          0.005   1.5
+ NB X/F buffer ops.     1    8          2       0.000          0.000   0.0
+ Write traj.            1    8          2       0.011          0.166  53.7
+ Update                 1    8          2       0.007          0.100  32.3
+ Constraints            1    8          2       0.000          0.000   0.1
+ Rest                                           0.000          0.007   2.3
+-----------------------------------------------------------------------------
+ Total                                          0.021          0.309 100.0
+-----------------------------------------------------------------------------
+ Breakdown of PME mesh computation
+-----------------------------------------------------------------------------
+ PME spread             1    8          2       0.000          0.002   0.6
+ PME gather             1    8          2       0.000          0.001   0.5
+ PME 3D-FFT             1    8          4       0.000          0.001   0.3
+ PME solve Elec         1    8          2       0.000          0.000   0.1
+-----------------------------------------------------------------------------
+
+               Core t (s)   Wall t (s)        (%)
+       Time:        0.171        0.021      800.0
+                 (ns/day)    (hour/ns)
+Performance:        0.808       29.685
+Finished mdrun on rank 0 Wed Jan  3 15:16:50 2024
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/mdout.mdp b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/mdout.mdp
new file mode 100644
index 00000000..d9b2ef35
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/mdout.mdp
@@ -0,0 +1,353 @@
+;
+;	File 'mdout.mdp' was generated
+;	By user: jfrudzinski (1000)
+;	On host: FAIRmat-AreaC2-Rudzinski
+;	At date: Wed Jan  3 15:16:49 2024
+;
+;	Created by:
+;	                     :-) GROMACS - gmx grompp, 2018.6 (-:
+;	
+;	Executable:   /home/jfrudzinski/miniconda3/envs/martignac_2/bin/gmx
+;	Data prefix:  /home/jfrudzinski/miniconda3/envs/martignac_2
+;	Working dir:  /home/jfrudzinski/work/DEV_Examples/GRO_DEV/MD_Overview/Water/water_AA_integrators_1frame/bd
+;	Command line:
+;	  gmx grompp -f water.298.mdp -c water.confout.gro -p water.top -o water.tpr
+
+; VARIOUS PREPROCESSING OPTIONS
+; Preprocessor information: use cpp syntax.
+; e.g.: -I/home/joe/doe -I/home/mary/roe
+include                  = -I/gpfs/work/jfr148/pkg/gromacs-4.0.7/share/top/
+; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)
+define                   = 
+
+; RUN CONTROL PARAMETERS
+integrator               = bd
+; Start time and timestep in ps
+tinit                    = 0.0
+dt                       = 0.0001
+nsteps                   = 1
+; For exact run continuation or redoing part of a run
+init-step                = 0
+; Part index is updated automatically on checkpointing (keeps files separate)
+simulation-part          = 1
+; mode for center of mass motion removal
+comm-mode                = linear
+; number of steps for center of mass motion removal
+nstcomm                  = 1
+; group(s) for center of mass motion removal
+comm-grps                = 
+
+; LANGEVIN DYNAMICS OPTIONS
+; Friction coefficient (amu/ps) and random seed
+bd-fric                  = 0
+ld-seed                  = -1
+
+; ENERGY MINIMIZATION OPTIONS
+; Force tolerance and initial step-size
+emtol                    = 10
+emstep                   = 0.01
+; Max number of iterations in relax-shells
+niter                    = 20
+; Step size (ps^2) for minimization of flexible constraints
+fcstep                   = 0
+; Frequency of steepest descents steps when doing CG
+nstcgsteep               = 1000
+nbfgscorr                = 10
+
+; TEST PARTICLE INSERTION OPTIONS
+rtpi                     = 0.05
+
+; OUTPUT CONTROL OPTIONS
+; Output frequency for coords (x), velocities (v) and forces (f)
+nstxout                  = 1
+nstvout                  = 1
+nstfout                  = 1
+; Output frequency for energies to log file and energy file
+nstlog                   = 1
+nstcalcenergy            = 100
+nstenergy                = 1
+; Output frequency and precision for .xtc file
+nstxout-compressed       = 0
+compressed-x-precision   = 1000
+; This selects the subset of atoms for the compressed
+; trajectory file. You can select multiple groups. By
+; default, all atoms will be written.
+compressed-x-grps        = 
+; Selection of energy groups
+energygrps               = System
+
+; NEIGHBORSEARCHING PARAMETERS
+; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups)
+cutoff-scheme            = Verlet
+; nblist update frequency
+nstlist                  = 1
+; ns algorithm (simple or grid)
+ns_type                  = grid
+; Periodic boundary conditions: xyz, no, xy
+pbc                      = xyz
+periodic-molecules       = no
+; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom,
+; a value of -1 means: use rlist
+verlet-buffer-tolerance  = 0.005
+; nblist cut-off        
+rlist                    = 0.9
+; long-range cut-off for switched potentials
+
+; OPTIONS FOR ELECTROSTATICS AND VDW
+; Method for doing electrostatics
+coulombtype              = PME
+coulomb-modifier         = Potential-shift-Verlet
+rcoulomb-switch          = 0
+rcoulomb                 = 0.9
+; Relative dielectric constant for the medium and the reaction field
+epsilon-r                = 1
+epsilon-rf               = 0
+; Method for doing Van der Waals
+vdwtype                  = cutoff
+vdw-modifier             = Potential-shift-Verlet
+; cut-off lengths       
+rvdw-switch              = 0
+rvdw                     = 0.9
+; Apply long range dispersion corrections for Energy and Pressure
+DispCorr                 = EnerPres
+; Extension of the potential lookup tables beyond the cut-off
+table-extension          = 1
+; Separate tables between energy group pairs
+energygrp-table          = 
+; Spacing for the PME/PPPM FFT grid
+fourierspacing           = 0.08
+; FFT grid size, when a value is 0 fourierspacing will be used
+fourier-nx               = 0
+fourier-ny               = 0
+fourier-nz               = 0
+; EWALD/PME/PPPM parameters
+pme_order                = 6
+ewald_rtol               = 1e-06
+ewald-rtol-lj            = 0.001
+lj-pme-comb-rule         = Geometric
+ewald-geometry           = 3d
+epsilon-surface          = 0
+
+; IMPLICIT SOLVENT ALGORITHM
+implicit-solvent         = No
+
+; GENERALIZED BORN ELECTROSTATICS
+; Algorithm for calculating Born radii
+gb-algorithm             = Still
+; Frequency of calculating the Born radii inside rlist
+nstgbradii               = 1
+; Cutoff for Born radii calculation; the contribution from atoms
+; between rlist and rgbradii is updated every nstlist steps
+rgbradii                 = 1
+; Dielectric coefficient of the implicit solvent
+gb-epsilon-solvent       = 80
+; Salt concentration in M for Generalized Born models
+gb-saltconc              = 0
+; Scaling factors used in the OBC GB model. Default values are OBC(II)
+gb-obc-alpha             = 1
+gb-obc-beta              = 0.8
+gb-obc-gamma             = 4.85
+gb-dielectric-offset     = 0.009
+sa-algorithm             = Ace-approximation
+; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA
+; The value -1 will set default value for Still/HCT/OBC GB-models.
+sa-surface-tension       = -1
+
+; OPTIONS FOR WEAK COUPLING ALGORITHMS
+; Temperature coupling  
+tcoupl                   = No
+nsttcouple               = -1
+nh-chain-length          = 10
+print-nose-hoover-chain-variables = no
+; Groups to couple separately
+tc_grps                  = System
+; Time constant (ps) and reference temperature (K)
+tau_t                    = 0.5
+ref_t                    = 298
+; pressure coupling     
+pcoupl                   = No
+pcoupltype               = Isotropic
+nstpcouple               = -1
+; Time constant (ps), compressibility (1/bar) and reference P (bar)
+tau-p                    = 1
+compressibility          = 
+ref-p                    = 
+; Scaling of reference coordinates, No, All or COM
+refcoord-scaling         = No
+
+; OPTIONS FOR QMMM calculations
+QMMM                     = no
+; Groups treated Quantum Mechanically
+QMMM-grps                = 
+; QM method             
+QMmethod                 = 
+; QMMM scheme           
+QMMMscheme               = normal
+; QM basisset           
+QMbasis                  = 
+; QM charge             
+QMcharge                 = 
+; QM multiplicity       
+QMmult                   = 
+; Surface Hopping       
+SH                       = 
+; CAS space options     
+CASorbitals              = 
+CASelectrons             = 
+SAon                     = 
+SAoff                    = 
+SAsteps                  = 
+; Scale factor for MM charges
+MMChargeScaleFactor      = 1
+
+; SIMULATED ANNEALING  
+; Type of annealing for each temperature group (no/single/periodic)
+annealing                = 
+; Number of time points to use for specifying annealing in each group
+annealing-npoints        = 
+; List of times at the annealing points for each group
+annealing-time           = 
+; Temp. at each annealing point, for each group.
+annealing-temp           = 
+
+; GENERATE VELOCITIES FOR STARTUP RUN
+gen_vel                  = yes
+gen_temp                 = 298
+gen_seed                 = 173529
+
+; OPTIONS FOR BONDS    
+constraints              = none
+; Type of constraint algorithm
+constraint-algorithm     = Lincs
+; Do not constrain the start configuration
+continuation             = no
+; Use successive overrelaxation to reduce the number of shake iterations
+Shake-SOR                = no
+; Relative tolerance of shake
+shake-tol                = 0.0001
+; Highest order in the expansion of the constraint coupling matrix
+lincs-order              = 4
+; Number of iterations in the final step of LINCS. 1 is fine for
+; normal simulations, but use 2 to conserve energy in NVE runs.
+; For energy minimization with constraints it should be 4 to 8.
+lincs-iter               = 1
+; Lincs will write a warning to the stderr if in one step a bond
+; rotates over more degrees than
+lincs-warnangle          = 30
+; Convert harmonic bonds to morse potentials
+morse                    = no
+
+; ENERGY GROUP EXCLUSIONS
+; Pairs of energy groups for which all non-bonded interactions are excluded
+energygrp-excl           = 
+
+; WALLS                
+; Number of walls, type, atom types, densities and box-z scale factor for Ewald
+nwall                    = 0
+wall-type                = 9-3
+wall-r-linpot            = -1
+wall-atomtype            = 
+wall-density             = 
+wall-ewald-zfac          = 3
+
+; COM PULLING          
+pull                     = no
+
+; AWH biasing          
+awh                      = no
+
+; ENFORCED ROTATION    
+; Enforced rotation: No or Yes
+rotation                 = no
+
+; Group to display and/or manipulate in interactive MD session
+IMD-group                = 
+
+; NMR refinement stuff 
+; Distance restraints type: No, Simple or Ensemble
+disre                    = No
+; Force weighting of pairs in one distance restraint: Conservative or Equal
+disre-weighting          = Conservative
+; Use sqrt of the time averaged times the instantaneous violation
+disre-mixed              = no
+disre-fc                 = 1000
+disre-tau                = 0
+; Output frequency for pair distances to energy file
+nstdisreout              = 100
+; Orientation restraints: No or Yes
+orire                    = no
+; Orientation restraints force constant and tau for time averaging
+orire-fc                 = 0
+orire-tau                = 0
+orire-fitgrp             = 
+; Output frequency for trace(SD) and S to energy file
+nstorireout              = 100
+
+; Free energy variables
+free-energy              = no
+couple-moltype           = 
+couple-lambda0           = vdw-q
+couple-lambda1           = vdw-q
+couple-intramol          = no
+init-lambda              = -1
+init-lambda-state        = -1
+delta-lambda             = 0
+nstdhdl                  = 50
+fep-lambdas              = 
+mass-lambdas             = 
+coul-lambdas             = 
+vdw-lambdas              = 
+bonded-lambdas           = 
+restraint-lambdas        = 
+temperature-lambdas      = 
+calc-lambda-neighbors    = 1
+init-lambda-weights      = 
+dhdl-print-energy        = no
+sc-alpha                 = 0
+sc-power                 = 1
+sc-r-power               = 6
+sc-sigma                 = 0.3
+sc-coul                  = no
+separate-dhdl-file       = yes
+dhdl-derivatives         = yes
+dh_hist_size             = 0
+dh_hist_spacing          = 0.1
+
+; Non-equilibrium MD stuff
+acc-grps                 = 
+accelerate               = 
+freezegrps               = 
+freezedim                = 
+cos-acceleration         = 0
+deform                   = 
+
+; simulated tempering variables
+simulated-tempering      = no
+simulated-tempering-scaling = geometric
+sim-temp-low             = 300
+sim-temp-high            = 300
+
+; Ion/water position swapping for computational electrophysiology setups
+; Swap positions along direction: no, X, Y, Z
+swapcoords               = no
+adress                   = no
+
+; User defined thingies
+user1-grps               = 
+user2-grps               = 
+userint1                 = 0
+userint2                 = 0
+userint3                 = 0
+userint4                 = 0
+userreal1                = 0
+userreal2                = 0
+userreal3                = 0
+userreal4                = 0
+; Electric fields
+; Format for electric-field-x, etc. is: four real variables:
+; amplitude (V/nm), frequency omega (1/ps), time for the pulse peak (ps),
+; and sigma (ps) width of the pulse. Omega = 0 means static field,
+; sigma = 0 means no pulse, leaving the field to be a cosine function.
+electric-field-x         = 0 0 0 0
+electric-field-y         = 0 0 0 0
+electric-field-z         = 0 0 0 0
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/state.cpt b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/state.cpt
new file mode 100644
index 00000000..a96c3a6a
Binary files /dev/null and b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/state.cpt differ
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/water.298.mdp b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/water.298.mdp
new file mode 100644
index 00000000..f602ee37
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/water.298.mdp
@@ -0,0 +1,52 @@
+; Preprocessing
+include             = -I/gpfs/work/jfr148/pkg/gromacs-4.0.7/share/top/
+
+; Run Control
+integrator          =  bd
+tinit               =  0.0
+dt                  =  0.0001	; 1.0 fs
+nsteps              =  1	; 20 ns	
+nstcomm             =  1   	; no. steps between removing com motion
+comm-mode	    =  linear	; remove com translation
+
+; Output Control
+nstxout	            =  1	; no. steps between printing coords to trr file => 1ps
+nstvout             =  1     ; no. steps between printing veloc  to trr file
+nstfout             =  1     ; no. steps between printing forces to trr file => 1ps
+nstlog              =  1     ; no. steps between printing energy to log file => 1ps
+nstenergy           =  1     ; no. steps between printing energy to edr file => 1ps
+nstxtcout           =  0        ; no. stpes between printing coords to xtc file
+energygrps          =  System   ; groups for writing energy file    
+
+; Neighbor searching
+nstlist             =  1	; update neighbor list every step
+ns_type             =  grid	; check neighbor list using grid
+rlist               =  0.9	; cutoff distance (nm) for short-range neighbor list
+
+; Electrostatics and VdW
+coulombtype         =  PME	; fast particle-mesh ewald electrostatics
+rcoulomb            =  0.9	; distance for the Coulomb cut-off
+vdwtype	            =  cutoff	; truncated LJ interactions
+rvdw		    =  0.9 	; distance for LJ cut-off
+DispCorr	    =  EnerPres	; apply long range disp. correct. for Energy/Pres
+fourierspacing	    =  0.08	; max grid spacing fr FFT grid in PME
+pme_order	    =  6 	; interpolation order for PME
+ewald_rtol	    =  1e-06	; relative strength of direct potential at cutoff
+optimize_fft	    =  yes	; optimize fft_grids
+
+; Temperature Coupling
+;tcoupl	            =  nose-hoover	; nose-hoover for correct ensemble
+tc_grps             =  System           ; groups to couple separtly to temp. bath
+tau_t               =  0.5 		; time constant for coupling
+ref_t		    =  298  		; ref. temperature for coupling
+
+; Velocity generation
+gen_vel             =  yes              ; generate velocities with Max. dist.
+gen_temp            =  298              ; temp. for Max. dist.
+gen_seed            =  173529           ; for random number generator
+
+; Pressure coupling
+;pcoupl                   = Parrinello-Rahman
+;tau-p                    = 5.0
+;compressibility          = 7.4e-5
+;ref-p                    = 1.0
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/water.confout.gro b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/water.confout.gro
new file mode 100644
index 00000000..0244d504
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/water.confout.gro
@@ -0,0 +1,651 @@
+spce water
+  648
+    1SOL     OW    1   0.427   0.087   1.634  0.0670  0.6261 -0.3260
+    1SOL    HW1    2   0.352   0.153   1.636 -0.6525 -0.2083  0.2628
+    1SOL    HW2    3   0.394  -0.001   1.600  1.0005  0.5272 -1.0056
+    2SOL     OW    4   0.365   0.990   0.648  0.2321 -0.9063 -0.2980
+    2SOL    HW1    5   0.377   0.914   0.584 -0.7093 -1.6057  0.3416
+    2SOL    HW2    6   0.274   1.030   0.635 -0.0303 -1.1620  0.7020
+    3SOL     OW    7   1.293   1.628   1.682  0.0780  0.2611 -0.6033
+    3SOL    HW1    8   1.334   1.698   1.741  0.7308 -0.2019 -0.4969
+    3SOL    HW2    9   1.365   1.565   1.651 -0.3690  0.1198 -1.3618
+    4SOL     OW   10   0.922   1.027   1.587 -0.3854 -0.0836  0.3470
+    4SOL    HW1   11   0.948   1.121   1.565  0.9210 -0.3821  0.5298
+    4SOL    HW2   12   0.938   1.009   1.684 -0.7039 -0.4697  0.3326
+    5SOL     OW   13   0.871   1.326   0.395 -0.6365  0.2971  0.0566
+    5SOL    HW1   14   0.954   1.367   0.432 -0.7776 -1.1407  2.0646
+    5SOL    HW2   15   0.792   1.382   0.422 -0.5051  0.5885 -0.1623
+    6SOL     OW   16   0.300   0.863   0.124 -0.1337 -0.5286  0.6475
+    6SOL    HW1   17   0.252   0.908   0.049 -1.0561  1.0342  2.1570
+    6SOL    HW2   18   0.299   0.922   0.205  1.6716 -1.7891  1.6154
+    7SOL     OW   19   1.513   1.574   0.937  0.3489 -0.4140 -0.5038
+    7SOL    HW1   20   1.574   1.495   0.937 -0.2476 -0.8879  0.6897
+    7SOL    HW2   21   1.443   1.562   1.007 -0.3960  0.6801 -1.0436
+    8SOL     OW   22   1.705   1.514   1.173 -0.1728 -0.3886 -0.3651
+    8SOL    HW1   23   1.786   1.568   1.155  0.1740 -1.0345 -0.7801
+    8SOL    HW2   24   1.624   1.573   1.176  0.3017  0.2413 -0.0157
+    9SOL     OW   25   1.346   0.399   0.374 -0.2217 -0.0023 -0.6622
+    9SOL    HW1   26   1.268   0.405   0.436  1.0405  0.9231  0.8953
+    9SOL    HW2   27   1.332   0.325   0.308 -1.4615 -1.1888  0.9146
+   10SOL     OW   28   1.416   0.982   1.613 -0.4443 -0.1641 -0.9839
+   10SOL    HW1   29   1.364   0.897   1.617 -0.1396 -0.3256 -0.3383
+   10SOL    HW2   30   1.382   1.039   1.538 -2.3322  0.2276  0.1171
+   11SOL     OW   31   0.580   1.437   1.073 -0.2645 -0.1773 -0.3312
+   11SOL    HW1   32   0.642   1.499   1.121  0.2129  1.8158 -3.4048
+   11SOL    HW2   33   0.588   1.451   0.975 -1.7990 -3.5997 -1.0257
+   12SOL     OW   34   0.427   0.541   0.668  0.3481  0.7721  0.0708
+   12SOL    HW1   35   0.377   0.511   0.588 -0.3644  2.2390 -0.0381
+   12SOL    HW2   36   0.375   0.611   0.717  0.5845 -0.3903  2.0411
+   13SOL     OW   37   1.496   0.946   1.174 -1.1781 -0.4731  0.1821
+   13SOL    HW1   38   1.552   0.866   1.151 -1.0533 -0.6283  1.0416
+   13SOL    HW2   39   1.463   0.988   1.089  2.8701  1.5463 -0.5222
+   14SOL     OW   40   1.416   1.196   0.728 -0.3722 -0.4588  0.0386
+   14SOL    HW1   41   1.405   1.294   0.711  0.6383 -0.0701  1.5692
+   14SOL    HW2   42   1.483   1.159   0.663  1.3291  0.4366  1.2514
+   15SOL     OW   43   0.619   0.002   0.834  0.7133 -0.2925 -0.1190
+   15SOL    HW1   44   0.573  -0.007   0.922  1.7589  0.6710  0.5447
+   15SOL    HW2   45   0.569   0.066   0.776  1.3074  0.9132  0.6769
+   16SOL     OW   46   1.846   0.346   0.269 -0.1925 -0.3968  0.0159
+   16SOL    HW1   47   1.760   0.391   0.293 -0.9099 -0.9936 -1.4032
+   16SOL    HW2   48   1.885   0.303   0.350 -1.8304 -1.1379  0.4206
+   17SOL     OW   49   0.693   0.116   1.700 -0.6480 -0.3964  0.0768
+   17SOL    HW1   50   0.692   0.123   1.800 -0.4937  3.7620 -0.1259
+   17SOL    HW2   51   0.599   0.117   1.666 -0.6608 -0.0908  0.1170
+   18SOL     OW   52   0.456   1.026   1.253  0.0076  0.5492 -0.4187
+   18SOL    HW1   53   0.483   1.101   1.314 -1.2425  0.8447 -0.2137
+   18SOL    HW2   54   0.375   0.980   1.291 -0.9817  0.9408 -2.0289
+   19SOL     OW   55   1.527   1.386   1.709  0.4604  0.9018  0.3604
+   19SOL    HW1   56   1.603   1.419   1.764  1.0192  0.4291 -0.1245
+   19SOL    HW2   57   1.502   1.293   1.738  0.0285  1.0746  0.5546
+   20SOL     OW   58   1.005   0.850   1.021  0.1355 -0.5359 -0.7402
+   20SOL    HW1   59   0.985   0.762   1.063 -3.2822  0.8645  0.8087
+   20SOL    HW2   60   0.996   0.843   0.922  0.1796 -1.9654 -0.6546
+   21SOL     OW   61   0.847   0.985   0.318 -0.3657  0.1897 -0.1920
+   21SOL    HW1   62   0.779   1.048   0.280  0.4283  0.3906 -1.3311
+   21SOL    HW2   63   0.829   0.971   0.415  0.0501  3.0261  0.3556
+   22SOL     OW   64   1.736   1.128   0.100 -0.0334  0.2351  0.2388
+   22SOL    HW1   65   1.733   1.056   0.170 -0.6283  0.4721  0.4550
+   22SOL    HW2   66   1.707   1.090   0.012  0.1957  0.0744  0.2292
+   23SOL     OW   67   1.674   0.501   0.733  0.2174 -0.2414 -0.5442
+   23SOL    HW1   68   1.652   0.438   0.658 -0.7330 -1.1733  0.4895
+   23SOL    HW2   69   1.754   0.555   0.709  1.5458 -2.4026 -1.1449
+   24SOL     OW   70   1.556   1.730   1.574  0.1115  0.8356 -0.3735
+   24SOL    HW1   71   1.655   1.719   1.580 -0.1854 -2.1308 -0.3894
+   24SOL    HW2   72   1.516   1.651   1.529 -2.0700  3.1642 -2.7110
+   25SOL     OW   73   0.253   1.337   1.345 -0.2789 -0.5652 -0.0727
+   25SOL    HW1   74   0.330   1.298   1.395  0.2003  0.0443 -0.3309
+   25SOL    HW2   75   0.284   1.416   1.292 -1.3942  0.7354  1.1589
+   26SOL     OW   76   1.446   1.139   0.410  0.1182  0.1211  0.0539
+   26SOL    HW1   77   1.392   1.177   0.334 -0.4896 -0.2493  0.2996
+   26SOL    HW2   78   1.477   1.047   0.386  2.4009  1.1046 -0.9327
+   27SOL     OW   79   1.225   1.804   0.579  0.0589 -0.4474 -0.5554
+   27SOL    HW1   80   1.159   1.878   0.590  0.5296 -0.0090 -0.6857
+   27SOL    HW2   81   1.185   1.718   0.611 -0.4339 -0.1110 -0.2791
+   28SOL     OW   82   1.697   1.262   1.165  0.1616 -0.2671 -0.5062
+   28SOL    HW1   83   1.787   1.226   1.190 -0.6172 -1.9886 -0.1528
+   28SOL    HW2   84   1.699   1.362   1.171  2.1036 -0.2741 -0.6882
+   29SOL     OW   85   0.580   0.785   1.158  0.1434  0.1938  0.7586
+   29SOL    HW1   86   0.607   0.804   1.064 -2.4326  0.3370  0.0057
+   29SOL    HW2   87   0.538   0.866   1.198 -0.8218 -0.5404  1.2630
+   30SOL     OW   88   0.189   1.181   0.904  0.2382  0.0057 -0.7397
+   30SOL    HW1   89   0.275   1.190   0.955  0.5824  0.3086 -1.3807
+   30SOL    HW2   90   0.158   1.086   0.909  1.0241 -0.2774 -1.1673
+   31SOL     OW   91   0.072   1.404   0.836 -0.1656 -0.0125 -0.7989
+   31SOL    HW1   92   0.110   1.313   0.847  1.7058  1.0723  2.4899
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+   32SOL    HW1   95   1.051   1.607   1.697 -0.2973 -0.5997 -0.2926
+   32SOL    HW2   96   1.043   1.730   1.803  0.4879 -0.1974 -0.7016
+   33SOL     OW   97   1.853   0.024   0.098 -0.2847  0.1747 -0.1183
+   33SOL    HW1   98   1.766   0.073   0.099 -0.6779 -0.4934 -0.8904
+   33SOL    HW2   99   1.835  -0.075   0.097  0.4902  0.0112  0.8744
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+   34SOL    HW1  101   1.115   1.123   0.755  0.5971 -0.9247  1.0379
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+   35SOL    HW1  104   0.099   0.599   1.000  0.0819 -0.4002  0.0463
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+   36SOL    HW1  107   1.515   0.136   0.852  2.7147  0.1927 -0.5728
+   36SOL    HW2  108   1.467   0.290   0.827  0.2742 -0.8550 -2.5990
+   37SOL     OW  109   0.606   1.535   1.647  0.0758  0.2332 -0.1110
+   37SOL    HW1  110   0.510   1.557   1.664  0.6304  1.6669  1.3799
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+   38SOL    HW1  113   0.106   0.271   1.483  1.5375  0.3820 -0.6523
+   38SOL    HW2  114   0.144   0.200   1.625 -1.4394  0.0703  0.0301
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+   39SOL    HW1  116   0.948   0.175   0.631  0.7813 -0.3740  0.4884
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+   40SOL     OW  118   1.113   1.270   1.543 -0.4194 -0.2896  0.5231
+   40SOL    HW1  119   1.182   1.281   1.615 -0.5404 -1.0558  0.7643
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+   41SOL    HW1  122   1.771   0.921   1.742  0.7513  1.1278  1.1636
+   41SOL    HW2  123   1.931   0.891   1.751  0.5088 -0.9906 -1.0285
+   42SOL     OW  124   1.205   0.990   1.178 -0.1728 -0.4757 -0.4220
+   42SOL    HW1  125   1.136   0.927   1.143 -1.3646  1.0464 -0.8943
+   42SOL    HW2  126   1.268   1.014   1.104 -0.6916  0.1296 -0.6784
+   43SOL     OW  127   1.124   0.665   0.133  0.0444  0.2425 -0.2427
+   43SOL    HW1  128   1.071   0.641   0.052  0.5546 -2.0152  0.0491
+   43SOL    HW2  129   1.115   0.593   0.201  0.8906  1.3716  1.1006
+   44SOL     OW  130   0.534   0.703   0.186 -0.3697  0.0351  0.2020
+   44SOL    HW1  131   0.449   0.752   0.168 -1.0894 -1.5779 -0.9710
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+   45SOL     OW  133   1.027   1.549   0.892 -0.2448  0.4771  0.0513
+   45SOL    HW1  134   0.966   1.484   0.937  0.8955 -0.6599 -0.0088
+   45SOL    HW2  135   1.115   1.551   0.941  0.0395  1.3311 -0.4753
+   46SOL     OW  136   1.330   1.741   1.237 -0.1060  0.1093 -0.1405
+   46SOL    HW1  137   1.318   1.833   1.200 -0.4374  0.6652  1.3263
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+   47SOL     OW  139   0.996   0.759   1.530 -0.3155 -0.5500 -0.5680
+   47SOL    HW1  140   0.969   0.855   1.525  0.2069 -0.4145 -0.8532
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+   48SOL     OW  142   1.023   1.828   0.220  0.2151  0.0835  0.1991
+   48SOL    HW1  143   0.984   1.912   0.258 -0.2304 -0.0974  0.1509
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+   49SOL    HW1  146   1.447   0.143   1.329 -0.0322  0.3610  0.0978
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+   50SOL     OW  148   1.012   1.116   0.886  0.7753 -0.8202  0.4489
+   50SOL    HW1  149   0.995   1.052   0.961  0.1481  1.5354  2.3764
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+   51SOL    HW1  152   0.775   0.189   0.446 -0.6712 -0.5340  2.1805
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+   52SOL    HW1  155   1.357   1.525   0.259 -2.1262 -0.4853 -0.8229
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+   55SOL    HW1  164   1.416   0.434   1.400 -0.1965 -0.3031  0.3342
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+   56SOL    HW1  167   0.316   0.190   0.028  1.7092  0.5571 -2.2886
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+   99SOL     OW  295   1.089   1.833   0.891 -0.1991 -0.6303 -0.1424
+   99SOL    HW1  296   1.073   1.738   0.864 -0.4426 -0.9361  1.0239
+   99SOL    HW2  297   1.055   1.847   0.984 -1.8477  1.0919 -0.9779
+  100SOL     OW  298   0.627   0.018   1.399  0.8043 -0.3630 -0.3234
+  100SOL    HW1  299   0.712  -0.017   1.437  0.8538  1.0386  0.9197
+  100SOL    HW2  300   0.610   0.110   1.435 -1.9542 -1.1716  0.5601
+  101SOL     OW  301   0.537   1.322   1.829 -0.1199  0.6844 -0.1777
+  101SOL    HW1  302   0.592   1.392   1.785  0.1104  0.8656  0.3944
+  101SOL    HW2  303   0.523   1.346   1.925 -0.2012  0.0496 -0.0297
+  102SOL     OW  304   0.347   1.108   0.308  0.3806 -0.0440  0.0351
+  102SOL    HW1  305   0.285   1.153   0.243  0.3418 -0.4410 -0.2033
+  102SOL    HW2  306   0.294   1.067   0.382  0.2802 -1.1307 -0.6203
+  103SOL     OW  307   0.126   1.242   0.145 -0.0521  0.2423  0.3595
+  103SOL    HW1  308   0.114   1.296   0.228 -1.1598 -0.4575  0.6662
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+  104SOL    HW1  311   1.358   1.182   1.370 -2.7353  1.7520  0.3080
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+  105SOL    HW1  314   0.292   0.718   0.426  2.4702 -3.3668  1.0605
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+  106SOL    HW1  317   0.473   1.061   0.742  0.9492 -0.7265  0.0469
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+  107SOL    HW1  320   1.359   0.148   1.078  0.0616  0.5006  0.3202
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+  108SOL    HW1  323   0.333   1.706   1.505  0.4885  2.7840  1.0737
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+  109SOL    HW1  326   0.986   0.668   1.701  1.2039 -1.4126 -0.3932
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+  110SOL    HW1  329   1.003   1.654   1.396 -0.0846 -0.5141 -0.2300
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+  111SOL    HW1  332   1.251   1.470   1.129  0.2019 -0.5117 -0.5443
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+  112SOL    HW1  335   0.010   0.150   1.316 -3.2189 -0.3655 -0.0987
+  112SOL    HW2  336   0.002   0.313   1.311 -0.2832 -0.1900  0.4990
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+  113SOL    HW1  338   0.439   0.505   0.133  0.2646 -0.4997  0.4131
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+  114SOL     OW  340   0.294   0.741   0.778 -0.0975  0.4894  0.2532
+  114SOL    HW1  341   0.288   0.711   0.873 -0.8644 -0.2240 -0.0150
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+  115SOL    HW1  344   0.294   1.726   0.681 -0.1809  1.0847 -0.0243
+  115SOL    HW2  345   0.143   1.663   0.687 -0.0834  0.7930 -0.5888
+  116SOL     OW  346   0.127   1.448   1.586  0.2406 -0.0256 -0.6596
+  116SOL    HW1  347   0.147   1.386   1.662  2.5931  1.6733  0.1719
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+  117SOL    HW1  350   1.570   0.118   0.460 -0.3707 -2.1798 -0.5063
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+  118SOL    HW1  353   0.774   0.691   1.831 -0.3384 -0.4128  2.6145
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+  119SOL     OW  355   0.520   1.823   0.183  0.6655  0.1793 -0.2134
+  119SOL    HW1  356   0.590   1.752   0.180 -0.0506 -0.4757 -1.5695
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+  120SOL    HW1  359   0.115   0.265   1.848 -0.1921  0.0465  0.3636
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+  121SOL     OW  361   1.064   0.302   1.401 -0.2856  0.2322 -0.4943
+  121SOL    HW1  362   1.163   0.305   1.418 -0.5549  0.4894  1.1063
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+  122SOL     OW  364   0.431   1.187   1.058  0.1723 -0.1868  0.0479
+  122SOL    HW1  365   0.472   1.273   1.086 -0.6224 -0.1526  1.1567
+  122SOL    HW2  366   0.447   1.118   1.129  1.0138 -1.0330 -0.9323
+  123SOL     OW  367   1.050   0.098   1.582  0.8090  0.3338 -0.4471
+  123SOL    HW1  368   0.952   0.081   1.588  1.0326 -0.2269  2.5663
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+  124SOL    HW1  371   0.185   1.109   1.739 -1.0808 -0.4077  0.5482
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+  125SOL    HW1  374   1.512   1.443   1.549 -2.7100  0.7484  1.1736
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+  126SOL    HW1  377   0.354   1.313   1.776 -0.5613  0.2075 -1.9198
+  126SOL    HW2  378   0.218   1.279   1.861  0.9898 -1.0793  0.1050
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+  127SOL    HW1  380   1.071   0.977   1.907  0.9426  0.8902 -0.8054
+  127SOL    HW2  381   1.002   1.125   1.904 -2.6946 -0.7075  1.0385
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+  128SOL    HW1  383   1.146   1.840   1.511  0.7754  0.4101  1.1960
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+  129SOL    HW1  386   1.139   0.302   1.034  1.5307 -0.0763 -0.2961
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+  136SOL    HW1  407   0.080   0.652   0.272 -0.5842  0.4710  0.0325
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+  169SOL    HW2  507   0.793   0.300   0.674  0.2024 -0.9005  0.1273
+  170SOL     OW  508   1.831   1.624   0.059  0.3766  0.4513 -0.0063
+  170SOL    HW1  509   1.926   1.599   0.041 -0.2526 -1.2869 -1.0429
+  170SOL    HW2  510   1.784   1.548   0.104 -0.9708  0.6468 -1.0362
+  171SOL     OW  511   1.114   0.420   0.512 -0.4071  0.1354  0.1636
+  171SOL    HW1  512   1.031   0.379   0.550 -0.5249 -1.0053 -1.3043
+  171SOL    HW2  513   1.139   0.500   0.566 -2.4272  0.4440  0.6733
+  172SOL     OW  514   1.612   0.142   0.124  0.0310 -0.0285 -0.1944
+  172SOL    HW1  515   1.638   0.221   0.069  0.1622 -0.0386 -0.1486
+  172SOL    HW2  516   1.618   0.165   0.221 -0.3003  0.0203 -0.1855
+  173SOL     OW  517   1.273   0.744   1.581  0.0598  0.1595 -0.3661
+  173SOL    HW1  518   1.290   0.674   1.512  0.9810 -0.6546  0.6832
+  173SOL    HW2  519   1.177   0.773   1.576 -0.3405 -1.2113 -0.7504
+  174SOL     OW  520   0.842   1.471   0.029  0.6270 -0.6247  0.3077
+  174SOL    HW1  521   0.782   1.527   0.086 -0.7781 -1.4610 -0.3123
+  174SOL    HW2  522   0.915   1.528  -0.008 -1.5061  1.1345 -1.3475
+  175SOL     OW  523   1.297   0.201   0.171  0.0431 -0.4815 -0.0293
+  175SOL    HW1  524   1.295   0.241   0.080 -1.5348 -0.8111 -0.1583
+  175SOL    HW2  525   1.237   0.121   0.174 -0.7866  0.1764  1.5844
+  176SOL     OW  526   1.792   1.794   0.560 -0.1490  0.3160 -0.0376
+  176SOL    HW1  527   1.752   1.801   0.651  0.1077 -0.5009  0.1463
+  176SOL    HW2  528   1.795   1.698   0.532 -1.7189  0.6857 -1.5890
+  177SOL     OW  529   0.801   1.384   1.478 -0.5577  0.3550 -0.3805
+  177SOL    HW1  530   0.727   1.443   1.509  0.3489  1.3029  0.0091
+  177SOL    HW2  531   0.873   1.381   1.548 -0.6467 -1.3305 -0.3211
+  178SOL     OW  532   0.703   0.578   0.619  0.2456 -0.5121 -0.0258
+  178SOL    HW1  533   0.706   0.644   0.544  0.1046  0.1791  0.5645
+  178SOL    HW2  534   0.609   0.546   0.632  0.2652 -0.6092 -0.1228
+  179SOL     OW  535   1.069   1.528   1.490 -0.4791  0.3219  0.1074
+  179SOL    HW1  536   1.089   1.431   1.506  1.6026  0.3421 -2.1362
+  179SOL    HW2  537   1.153   1.581   1.492 -1.3336  1.7645 -0.8926
+  180SOL     OW  538   0.331   1.507   0.882  0.0830  0.6824  0.3473
+  180SOL    HW1  539   0.351   1.445   0.958  0.4365  0.0094 -0.2907
+  180SOL    HW2  540   0.235   1.499   0.857  0.6896 -1.4571 -1.3748
+  181SOL     OW  541   1.370   0.007   0.942  0.3182 -0.3568 -0.3435
+  181SOL    HW1  542   1.432  -0.071   0.940  0.0645 -0.5854  0.5377
+  181SOL    HW2  543   1.282  -0.018   0.902 -0.8327 -1.4792  2.7400
+  182SOL     OW  544   0.253   0.428   0.457 -0.0183  0.3143  0.3329
+  182SOL    HW1  545   0.311   0.351   0.430 -0.1553  1.1020 -2.4236
+  182SOL    HW2  546   0.170   0.393   0.502  1.6909 -0.9043  2.6201
+  183SOL     OW  547   0.286   0.097   1.177  0.5078 -0.0262 -0.1346
+  183SOL    HW1  548   0.219   0.171   1.184 -0.0027 -0.3660 -1.2136
+  183SOL    HW2  549   0.367   0.130   1.128  1.1385  0.3882  1.1809
+  184SOL     OW  550   0.025   1.844   1.398  0.8241  0.0883 -0.4432
+  184SOL    HW1  551   0.099   1.895   1.442  1.8365 -1.9952  0.2967
+  184SOL    HW2  552  -0.012   1.776   1.461 -0.4736 -0.1561 -1.4373
+  185SOL     OW  553   0.534   0.658   1.575 -0.3340  0.3639 -0.0368
+  185SOL    HW1  554   0.574   0.664   1.667  0.3355 -1.0454 -0.2294
+  185SOL    HW2  555   0.607   0.657   1.507 -0.6335 -2.9360 -0.3589
+  186SOL     OW  556   1.418   0.775   0.820 -0.0169  1.0421 -0.8445
+  186SOL    HW1  557   1.378   0.691   0.857  0.7531  1.3106  0.6462
+  186SOL    HW2  558   1.398   0.782   0.723 -0.6095 -0.5640 -0.8452
+  187SOL     OW  559   0.222   0.944   1.345 -0.2158  0.3297 -0.7016
+  187SOL    HW1  560   0.131   0.904   1.335 -0.6758  0.9556  0.9203
+  187SOL    HW2  561   0.226   0.999   1.428  1.2918  1.2851 -1.3770
+  188SOL     OW  562   0.914   0.467   0.189  0.6525  0.6939  0.0840
+  188SOL    HW1  563   0.871   0.549   0.227 -0.0617  0.1423  0.4674
+  188SOL    HW2  564   0.873   0.447   0.100  0.4158  0.4051  0.2610
+  189SOL     OW  565   0.801   1.764   1.597  0.0175  0.4390  0.1863
+  189SOL    HW1  566   0.751   1.834   1.649  1.3774  1.6958 -0.1520
+  189SOL    HW2  567   0.872   1.724   1.655 -0.2129 -0.0604  0.1199
+  190SOL     OW  568   0.833   0.451   1.539  0.1980  0.3304  0.0083
+  190SOL    HW1  569   0.803   0.547   1.533 -0.8407  0.1465  1.8404
+  190SOL    HW2  570   0.929   0.444   1.510  0.6995  2.1522  1.1685
+  191SOL     OW  571   1.110   0.916   0.220  0.1476  0.5001 -0.4889
+  191SOL    HW1  572   1.129   0.820   0.200 -2.6997  0.4489 -3.4273
+  191SOL    HW2  573   1.019   0.923   0.262  1.1175  1.7959  1.4857
+  192SOL     OW  574   0.996   0.056   1.146 -0.0994  0.5545  0.4537
+  192SOL    HW1  575   0.972  -0.004   1.222 -0.6136  1.3158  0.8946
+  192SOL    HW2  576   0.960   0.148   1.162  1.8146  1.3433  0.4012
+  193SOL     OW  577   0.514   1.254   1.408  0.1676  0.1755 -0.1092
+  193SOL    HW1  578   0.528   1.208   1.496 -1.3291 -0.5253 -0.2132
+  193SOL    HW2  579   0.601   1.288   1.374  0.7114  0.8100  1.8430
+  194SOL     OW  580   1.424   1.837   1.808  0.0919 -0.5746 -0.2857
+  194SOL    HW1  581   1.486   1.823   1.731  0.4877  1.9227 -0.4851
+  194SOL    HW2  582   1.478   1.861   1.889 -0.4948  0.0238 -0.0653
+  195SOL     OW  583   0.658   1.239   0.620 -0.3609  0.5478 -0.5495
+  195SOL    HW1  584   0.747   1.197   0.604 -0.5919  0.8796 -2.7776
+  195SOL    HW2  585   0.604   1.180   0.680  0.7884 -0.3959 -0.4194
+  196SOL     OW  586   1.379   0.250   1.783  0.0082 -0.7042  0.3366
+  196SOL    HW1  587   1.419   0.159   1.771  2.8172  0.8867 -3.3603
+  196SOL    HW2  588   1.436   0.303   1.846 -0.5107 -0.8573  0.9364
+  197SOL     OW  589   1.406   0.936   0.182  0.4528 -0.1813  0.0754
+  197SOL    HW1  590   1.402   0.861   0.116  0.2006 -1.4207  1.4793
+  197SOL    HW2  591   1.314   0.957   0.216  0.8623 -1.2400  1.8888
+  198SOL     OW  592   0.030   0.412   1.436  0.2007 -0.0565 -0.4994
+  198SOL    HW1  593   0.098   0.476   1.400 -0.3590  1.3329  0.8709
+  198SOL    HW2  594  -0.018   0.453   1.513 -1.5666 -1.3714 -0.8498
+  199SOL     OW  595   0.013   1.493   0.579 -0.5266 -0.7272  0.0410
+  199SOL    HW1  596   0.039   1.479   0.675 -1.1788  1.6396  0.5768
+  199SOL    HW2  597  -0.078   1.455   0.563 -1.3122  0.7763  0.8986
+  200SOL     OW  598   0.446   0.239   1.024  0.0321 -0.2285  0.0174
+  200SOL    HW1  599   0.426   0.256   0.928 -0.6769  0.6990  0.3210
+  200SOL    HW2  600   0.440   0.325   1.075  1.7030 -0.4725  0.6645
+  201SOL     OW  601   0.389   0.194   0.371  0.3108 -0.2167  0.5535
+  201SOL    HW1  602   0.390   0.206   0.272 -0.3545  0.4874  0.6282
+  201SOL    HW2  603   0.331   0.115   0.394  0.0047 -0.0376  0.4087
+  202SOL     OW  604   0.672   1.424   0.815 -0.5655  0.8860 -0.1168
+  202SOL    HW1  605   0.659   1.346   0.753  1.9136 -0.9085  1.5104
+  202SOL    HW2  606   0.730   1.492   0.770 -0.6763  0.6517 -0.6213
+  203SOL     OW  607   0.088   0.919   0.941  0.4703  0.3888  0.1022
+  203SOL    HW1  608   0.118   0.832   0.980 -0.9147 -0.1690 -0.0698
+  203SOL    HW2  609  -0.006   0.938   0.969  1.1561  2.4272  1.1431
+  204SOL     OW  610   1.613   1.447   0.506 -0.2397  0.1224 -0.4911
+  204SOL    HW1  611   1.574   1.455   0.414 -0.6147 -2.1473 -0.5397
+  204SOL    HW2  612   1.539   1.443   0.573  0.0323  3.0606  0.0867
+  205SOL     OW  613   1.801   1.172   1.523 -0.1389  0.0380  0.7452
+  205SOL    HW1  614   1.813   1.262   1.566 -0.0595  0.0259  0.7478
+  205SOL    HW2  615   1.830   1.176   1.427 -1.0958  0.2748  0.4670
+  206SOL     OW  616   1.671   1.161   0.622  0.0381 -0.1968 -0.8982
+  206SOL    HW1  617   1.659   1.062   0.624  1.0081 -0.2945  0.2200
+  206SOL    HW2  618   1.665   1.194   0.528 -3.4793 -0.9138 -0.9865
+  207SOL     OW  619   0.744   0.684   1.371 -0.4972 -0.4176  0.1462
+  207SOL    HW1  620   0.819   0.647   1.316 -0.8700 -0.5741 -0.2655
+  207SOL    HW2  621   0.664   0.697   1.313 -0.0811  1.9892  0.0593
+  208SOL     OW  622   0.821   0.317   1.194  0.4536  0.4539 -0.3308
+  208SOL    HW1  623   0.766   0.361   1.123  1.4276  0.6847 -0.9606
+  208SOL    HW2  624   0.768   0.311   1.279 -0.1401  1.6828 -0.6050
+  209SOL     OW  625   1.664   1.037   1.689 -0.3971  0.4743  0.3950
+  209SOL    HW1  626   1.571   1.024   1.655 -0.4077 -0.2767  0.7076
+  209SOL    HW2  627   1.711   1.105   1.632 -0.9022  0.3384 -0.1894
+  210SOL     OW  628   1.819   0.231   0.807 -0.1924  0.5243 -0.1692
+  210SOL    HW1  629   1.852   0.144   0.844  1.0633  0.7808 -0.6607
+  210SOL    HW2  630   1.720   0.239   0.823  0.0839  0.0674  2.0047
+  211SOL     OW  631   0.979   1.242   0.144 -0.2018  0.2018 -0.0354
+  211SOL    HW1  632   0.938   1.316   0.090 -0.6232 -0.6929 -0.9633
+  211SOL    HW2  633   0.946   1.247   0.238 -0.1197  1.2714 -0.0561
+  212SOL     OW  634   0.778   0.948   0.748  0.5845  0.0149 -0.7815
+  212SOL    HW1  635   0.818   1.006   0.676 -0.1841  1.1423 -0.3163
+  212SOL    HW2  636   0.695   0.991   0.783  1.4375 -0.0808  1.4255
+  213SOL     OW  637   1.814   1.673   1.613 -0.0991  0.5855  0.0909
+  213SOL    HW1  638   1.826   1.683   1.712  0.1001 -0.7483  0.2122
+  213SOL    HW2  639   1.873   1.599   1.580 -0.2204  0.9765 -1.0148
+  214SOL     OW  640   0.068   1.175   1.260  0.2612  0.5460  0.5693
+  214SOL    HW1  641   0.147   1.235   1.273  0.1725  0.8319 -0.1693
+  214SOL    HW2  642   0.100   1.081   1.245  0.4518  0.6382  0.3995
+  215SOL     OW  643   1.089   0.245   0.891 -0.1119  0.5785  0.4751
+  215SOL    HW1  644   0.994   0.267   0.866 -0.3021 -0.0338  0.6459
+  215SOL    HW2  645   1.099   0.146   0.898  0.6144  0.6299  0.1871
+  216SOL     OW  646   1.135   1.550   0.658  0.1441  0.6409 -0.1721
+  216SOL    HW1  647   1.078   1.522   0.736  0.3615  1.9482  0.4795
+  216SOL    HW2  648   1.131   1.480   0.587  0.5499 -0.9515  1.3195
+   1.86060   1.86060   1.86060
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/water.top b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/water.top
new file mode 100644
index 00000000..132cf50f
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/water.top
@@ -0,0 +1,16 @@
+;
+;
+;     Topology file for spce water
+;
+;
+;
+#include "oplsaa.ff/forcefield.itp"
+
+#include "oplsaa.ff/spce.itp"
+
+[ system ]
+spce water
+
+[ molecules ]
+SOL 216
+
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/water.tpr b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/water.tpr
new file mode 100644
index 00000000..761097f1
Binary files /dev/null and b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/water.tpr differ
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/water.trr b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/water.trr
new file mode 100644
index 00000000..4dcc34be
Binary files /dev/null and b/tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/water.trr differ
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/commands.sh b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/commands.sh
new file mode 100755
index 00000000..2e31bc08
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/commands.sh
@@ -0,0 +1,3 @@
+gmx grompp -f water.298.mdp -c water.confout.gro -p water.top -o water.tpr
+
+gmx mdrun -s water.tpr -o water.trr
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/confout.gro b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/confout.gro
new file mode 100644
index 00000000..f32d03ab
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/confout.gro
@@ -0,0 +1,651 @@
+spce water
+  648
+    1SOL     OW    1   0.427   0.088   1.634  0.0799  0.6255 -0.3199
+    1SOL    HW1    2   0.351   0.152   1.636 -0.7159 -0.3158  0.2600
+    1SOL    HW2    3   0.395  -0.000   1.599  1.0662  0.4174 -0.7319
+    2SOL     OW    4   0.365   0.989   0.648  0.2276 -0.9319 -0.3083
+    2SOL    HW1    5   0.376   0.912   0.585 -0.7199 -1.6616  0.3936
+    2SOL    HW2    6   0.274   1.029   0.636 -0.0767 -1.2803  0.8165
+    3SOL     OW    7   1.293   1.628   1.681  0.0957  0.2474 -0.5798
+    3SOL    HW1    8   1.334   1.698   1.741  0.8086 -0.3746 -0.3393
+    3SOL    HW2    9   1.364   1.565   1.650 -0.4451  0.0000 -1.3077
+    4SOL     OW   10   0.922   1.027   1.587 -0.3811 -0.1014  0.3894
+    4SOL    HW1   11   0.949   1.121   1.566  0.9947 -0.5019  0.3565
+    4SOL    HW2   12   0.938   1.009   1.684 -0.3773 -0.3932  0.3356
+    5SOL     OW   13   0.870   1.326   0.395 -0.6486  0.2653  0.0676
+    5SOL    HW1   14   0.954   1.366   0.434 -0.8071 -1.2126  1.9796
+    5SOL    HW2   15   0.792   1.382   0.421 -0.4612  0.7086 -0.3074
+    6SOL     OW   16   0.300   0.862   0.125 -0.1237 -0.5483  0.6545
+    6SOL    HW1   17   0.251   0.909   0.051 -1.0818  1.0534  2.2755
+    6SOL    HW2   18   0.301   0.920   0.206  1.7744 -1.8827  1.6173
+    7SOL     OW   19   1.513   1.574   0.936  0.3845 -0.4423 -0.5033
+    7SOL    HW1   20   1.574   1.494   0.938 -0.2265 -0.8995  0.7859
+    7SOL    HW2   21   1.442   1.562   1.006 -0.6017  0.5391 -1.3396
+    8SOL     OW   22   1.705   1.514   1.173 -0.1703 -0.3617 -0.3613
+    8SOL    HW1   23   1.787   1.568   1.154  0.2615 -1.0359 -0.4499
+    8SOL    HW2   24   1.625   1.574   1.176  0.3731  0.3450  0.0718
+    9SOL     OW   25   1.346   0.399   0.373 -0.2210 -0.0453 -0.6579
+    9SOL    HW1   26   1.269   0.405   0.437  0.9618  0.9075  0.7221
+    9SOL    HW2   27   1.330   0.324   0.309 -1.3331 -1.1950  0.9227
+   10SOL     OW   28   1.416   0.982   1.612 -0.4653 -0.1623 -0.9723
+   10SOL    HW1   29   1.364   0.896   1.616  0.1011 -0.4800 -0.4025
+   10SOL    HW2   30   1.380   1.039   1.538 -2.3810  0.1175  0.1452
+   11SOL     OW   31   0.580   1.437   1.073 -0.2636 -0.1720 -0.3128
+   11SOL    HW1   32   0.642   1.501   1.117  0.1267  1.7454 -3.4491
+   11SOL    HW2   33   0.587   1.447   0.974 -1.6015 -3.7883 -0.8669
+   12SOL     OW   34   0.427   0.542   0.668  0.3572  0.7269  0.0564
+   12SOL    HW1   35   0.376   0.513   0.587 -0.4496  2.2762  0.0104
+   12SOL    HW2   36   0.375   0.611   0.719  0.8256 -0.2659  1.9441
+   13SOL     OW   37   1.495   0.945   1.174 -1.1496 -0.4871  0.1961
+   13SOL    HW1   38   1.551   0.866   1.152 -1.0453 -0.6155  0.9270
+   13SOL    HW2   39   1.466   0.990   1.089  2.7603  1.4866 -0.2371
+   14SOL     OW   40   1.416   1.196   0.728 -0.3799 -0.4798  0.0428
+   14SOL    HW1   41   1.405   1.294   0.713  0.6089 -0.0874  1.8090
+   14SOL    HW2   42   1.484   1.159   0.665  1.4638  0.5561  1.3979
+   15SOL     OW   43   0.620   0.002   0.834  0.7183 -0.2985 -0.1200
+   15SOL    HW1   44   0.575  -0.006   0.923  1.9424  0.6668  0.6035
+   15SOL    HW2   45   0.570   0.067   0.777  1.3506  0.9883  0.7819
+   16SOL     OW   46   1.846   0.346   0.269 -0.1833 -0.3912  0.0197
+   16SOL    HW1   47   1.759   0.390   0.292 -0.9083 -1.0920 -1.3166
+   16SOL    HW2   48   1.883   0.302   0.351 -1.7801 -1.2552  0.3076
+   17SOL     OW   49   0.692   0.116   1.700 -0.6609 -0.4039  0.1051
+   17SOL    HW1   50   0.692   0.127   1.799 -0.2195  3.9237 -0.2897
+   17SOL    HW2   51   0.598   0.117   1.666 -0.7342 -0.1547  0.3151
+   18SOL     OW   52   0.456   1.027   1.253  0.0478  0.5022 -0.3709
+   18SOL    HW1   53   0.482   1.102   1.313 -1.2531  0.8006 -0.1725
+   18SOL    HW2   54   0.374   0.981   1.288 -1.0706  1.0375 -2.1774
+   19SOL     OW   55   1.527   1.387   1.709  0.4995  0.8600  0.3688
+   19SOL    HW1   56   1.604   1.420   1.765  0.7986  0.5216  0.1555
+   19SOL    HW2   57   1.502   1.295   1.739 -0.1853  1.1846  0.8074
+   20SOL     OW   58   1.005   0.849   1.020  0.1305 -0.5495 -0.6989
+   20SOL    HW1   59   0.982   0.763   1.064 -3.2035  0.9916  0.7668
+   20SOL    HW2   60   0.996   0.841   0.921  0.5744 -2.0811 -0.6140
+   21SOL     OW   61   0.847   0.985   0.318 -0.3278  0.1368 -0.1528
+   21SOL    HW1   62   0.779   1.048   0.279  0.3974  0.1333 -1.4319
+   21SOL    HW2   63   0.829   0.974   0.416  0.2349  3.2360  0.3457
+   22SOL     OW   64   1.736   1.128   0.100 -0.0294  0.2337  0.2092
+   22SOL    HW1   65   1.733   1.057   0.170 -0.5333  0.5275  0.4866
+   22SOL    HW2   66   1.707   1.090   0.012  0.1227 -0.0120  0.2654
+   23SOL     OW   67   1.674   0.501   0.732  0.2404 -0.2352 -0.5422
+   23SOL    HW1   68   1.651   0.437   0.659 -0.9300 -1.0177  0.4739
+   23SOL    HW2   69   1.756   0.553   0.707  1.4061 -2.3493 -1.2710
+   24SOL     OW   70   1.556   1.731   1.574  0.1156  0.8425 -0.3688
+   24SOL    HW1   71   1.655   1.717   1.580 -0.2883 -2.2151 -0.2412
+   24SOL    HW2   72   1.514   1.654   1.526 -1.9678  3.2586 -2.6080
+   25SOL     OW   73   0.253   1.336   1.345 -0.2488 -0.5648 -0.0231
+   25SOL    HW1   74   0.331   1.298   1.395  0.3863  0.0392 -0.5420
+   25SOL    HW2   75   0.283   1.417   1.293 -1.5391  0.5975  0.9909
+   26SOL     OW   76   1.446   1.139   0.410  0.1251  0.0937  0.0640
+   26SOL    HW1   77   1.392   1.177   0.335 -0.5265 -0.1964  0.3860
+   26SOL    HW2   78   1.479   1.048   0.385  2.3550  1.1695 -1.0270
+   27SOL     OW   79   1.225   1.804   0.578  0.0688 -0.4596 -0.5400
+   27SOL    HW1   80   1.159   1.878   0.589  0.4851 -0.0548 -0.7717
+   27SOL    HW2   81   1.184   1.718   0.611 -0.4019 -0.1281 -0.2483
+   28SOL     OW   82   1.697   1.262   1.165  0.1584 -0.3131 -0.5006
+   28SOL    HW1   83   1.786   1.224   1.190 -0.7016 -2.0596 -0.0291
+   28SOL    HW2   84   1.701   1.361   1.170  2.1554 -0.3518 -0.7408
+   29SOL     OW   85   0.580   0.785   1.159  0.1576  0.1962  0.7851
+   29SOL    HW1   86   0.605   0.804   1.064 -2.4389  0.1562  0.0717
+   29SOL    HW2   87   0.537   0.866   1.199 -0.9128 -0.5595  1.1737
+   30SOL     OW   88   0.189   1.181   0.903  0.2588 -0.0411 -0.7300
+   30SOL    HW1   89   0.275   1.191   0.953  0.5453  0.2862 -1.2794
+   30SOL    HW2   90   0.159   1.086   0.908  1.0084 -0.3039 -1.1141
+   31SOL     OW   91   0.072   1.404   0.835 -0.1592 -0.0093 -0.8069
+   31SOL    HW1   92   0.112   1.314   0.850  1.9460  1.4046  2.7841
+   31SOL    HW2   93  -0.022   1.405   0.869  0.0369 -0.6798 -0.2323
+   32SOL     OW   94   0.994   1.652   1.766  0.2712 -0.4051  0.0227
+   32SOL    HW1   95   1.051   1.606   1.697 -0.1967 -0.6068 -0.2283
+   32SOL    HW2   96   1.044   1.730   1.803  0.5528 -0.3400 -0.4886
+   33SOL     OW   97   1.853   0.024   0.098 -0.2788  0.1726 -0.1028
+   33SOL    HW1   98   1.765   0.073   0.098 -0.7652 -0.6847 -0.7426
+   33SOL    HW2   99   1.836  -0.074   0.098  0.6982 -0.0018  0.7424
+   34SOL     OW  100   1.170   1.086   0.680  0.0967 -0.0074  0.1691
+   34SOL    HW1  101   1.115   1.121   0.756  0.5389 -1.2938  1.1124
+   34SOL    HW2  102   1.267   1.106   0.697  0.3949 -2.0341  0.9358
+   35SOL     OW  103   0.159   0.674   1.029 -0.0869 -0.3883  0.3686
+   35SOL    HW1  104   0.099   0.599   1.000  0.1032 -0.3576 -0.1031
+   35SOL    HW2  105   0.175   0.667   1.128  0.9429 -1.7038  0.1308
+   36SOL     OW  106   1.539   0.233   0.865  0.1173  0.7477  0.5004
+   36SOL    HW1  107   1.517   0.136   0.851  2.8036  0.2165 -0.3607
+   36SOL    HW2  108   1.467   0.289   0.824  0.4016 -0.9138 -2.4749
+   37SOL     OW  109   0.606   1.535   1.647  0.0815  0.2276 -0.0988
+   37SOL    HW1  110   0.511   1.559   1.665  0.6820  1.7395  1.2243
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+   38SOL     OW  112   0.165   0.204   1.527  0.0532 -0.3656  0.3451
+   38SOL    HW1  113   0.107   0.272   1.482  1.6652  0.4666 -0.5055
+   38SOL    HW2  114   0.143   0.200   1.625 -1.3666 -0.0031  0.0429
+   39SOL     OW  115   1.009   0.126   0.568  0.7018  0.1065 -0.0101
+   39SOL    HW1  116   0.948   0.174   0.631  0.7855 -0.2218  0.3236
+   39SOL    HW2  117   0.955   0.065   0.510  0.3935  1.8398 -1.5897
+   40SOL     OW  118   1.113   1.270   1.544 -0.4074 -0.3083  0.5424
+   40SOL    HW1  119   1.181   1.280   1.616 -0.6119 -1.1267  0.8575
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+   41SOL     OW  121   1.840   0.850   1.757  0.0727  0.1798  0.1584
+   41SOL    HW1  122   1.772   0.922   1.743  0.6614  0.9018  0.8976
+   41SOL    HW2  123   1.932   0.890   1.750  0.4284 -0.8664 -1.2790
+   42SOL     OW  124   1.205   0.990   1.178 -0.1756 -0.4886 -0.4219
+   42SOL    HW1  125   1.134   0.928   1.142 -1.4368  1.1323 -0.7899
+   42SOL    HW2  126   1.267   1.014   1.104 -0.6601 -0.0047 -0.6744
+   43SOL     OW  127   1.124   0.665   0.133  0.0693  0.2118 -0.2238
+   43SOL    HW1  128   1.071   0.639   0.052  0.5331 -1.9345  0.1390
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+   44SOL     OW  130   0.534   0.703   0.186 -0.3695  0.0334  0.2122
+   44SOL    HW1  131   0.448   0.751   0.167 -1.0269 -1.5264 -0.8190
+   44SOL    HW2  132   0.590   0.702   0.104 -1.2381 -2.6934 -0.4168
+   45SOL     OW  133   1.027   1.549   0.892 -0.2333  0.4730  0.1198
+   45SOL    HW1  134   0.967   1.483   0.937  0.9947 -0.8338 -0.1323
+   45SOL    HW2  135   1.115   1.552   0.940  0.0530  1.2286 -0.4410
+   46SOL     OW  136   1.330   1.741   1.237 -0.0905  0.1049 -0.1369
+   46SOL    HW1  137   1.317   1.834   1.202 -0.3955  0.6190  1.2928
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+   47SOL     OW  139   0.996   0.758   1.530 -0.3080 -0.5689 -0.5417
+   47SOL    HW1  140   0.969   0.855   1.524  0.2511 -0.4222 -0.7280
+   47SOL    HW2  141   0.961   0.709   1.450  0.3596 -0.2838 -1.0121
+   48SOL     OW  142   1.023   1.828   0.220  0.2224  0.0877  0.2420
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+   50SOL    HW1  149   0.995   1.054   0.963  0.2109  1.4895  2.2491
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+   51SOL     OW  151   0.711   0.119   0.415  0.2431 -0.4817  0.1306
+   51SOL    HW1  152   0.774   0.189   0.448 -0.7585 -0.4753  2.1051
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+   52SOL    HW1  155   1.355   1.524   0.258 -2.0759 -0.5697 -0.7576
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+   53SOL    HW1  158   1.623   0.369   1.731  0.7027 -2.4017 -0.1907
+   53SOL    HW2  159   1.754   0.404   1.824 -0.1711 -0.0197  0.1924
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+   54SOL    HW1  161   0.721   0.542   0.964  0.5640 -0.2120 -1.0445
+   54SOL    HW2  162   0.591   0.448   0.994  0.2788  0.7980  0.9744
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+   55SOL    HW1  164   1.416   0.433   1.401 -0.3638 -0.2432  0.4510
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+   56SOL    HW1  167   0.318   0.190   0.026  1.6005  0.3221 -2.0808
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+   57SOL    HW1  170  -0.028   0.379   0.521  0.0972  0.1449  0.9411
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+   58SOL    HW1  173   0.861   1.767   0.203 -0.5504  0.0913 -1.6252
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+   59SOL     OW  175   0.710   0.747   0.411  0.0348 -0.0725 -0.0849
+   59SOL    HW1  176   0.649   0.717   0.337  0.9620  0.4183 -1.0657
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+   60SOL    HW1  179   1.353   0.710   1.760  0.0620  1.6935  0.1889
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+   62SOL    HW1  185   0.083   1.746   1.238 -2.5504  0.0224  0.7476
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+   67SOL    HW1  200   0.230   0.611   1.382  2.0328  1.5287 -1.5812
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diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/ener.edr b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/ener.edr
new file mode 100644
index 00000000..d0926b63
Binary files /dev/null and b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/ener.edr differ
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/md.log b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/md.log
new file mode 100644
index 00000000..0760df4f
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/md.log
@@ -0,0 +1,496 @@
+Log file opened on Wed Jan  3 16:24:24 2024
+Host: FAIRmat-AreaC2-Rudzinski  pid: 468587  rank ID: 0  number of ranks:  1
+                      :-) GROMACS - gmx mdrun, 2018.6 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar    Aldert van Buuren   Rudi van Drunen     Anton Feenstra  
+  Gerrit Groenhof    Aleksei Iupinov   Christoph Junghans   Anca Hamuraru   
+ Vincent Hindriksen Dimitrios Karkoulis    Peter Kasson        Jiri Kraus    
+  Carsten Kutzner      Per Larsson      Justin A. Lemkul    Viveca Lindahl  
+  Magnus Lundborg   Pieter Meulenhoff    Erik Marklund      Teemu Murtola   
+    Szilard Pall       Sander Pronk      Roland Schulz     Alexey Shvetsov  
+   Michael Shirts     Alfons Sijbers     Peter Tieleman    Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2017, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx mdrun, version 2018.6
+Executable:   /home/jfrudzinski/miniconda3/envs/martignac_2/bin/gmx
+Data prefix:  /home/jfrudzinski/miniconda3/envs/martignac_2
+Working dir:  /home/jfrudzinski/work/DEV_Examples/GRO_DEV/MD_Overview/Water/water_AA_ENUM_tests/integrator-md/npt-andersen
+Command line:
+  gmx mdrun -s water.tpr -o water.trr
+
+GROMACS version:    2018.6
+Precision:          single
+Memory model:       64 bit
+MPI library:        thread_mpi
+OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
+GPU support:        OpenCL
+SIMD instructions:  SSE2
+FFT library:        fftw-3.3.8-sse2-avx
+RDTSCP usage:       disabled
+TNG support:        enabled
+Hwloc support:      hwloc-1.11.9
+Tracing support:    disabled
+Built on:           2019-05-12 20:18:02
+Built by:           root@default-0e84dd72-7298-44a4-a670-e10728e370dd [CMAKE]
+Build OS/arch:      Linux 4.4.0-96-generic x86_64
+Build CPU vendor:   Unknown
+Build CPU brand:    Unknown
+Build CPU family:   0   Model: 0   Stepping: 0
+Build CPU features: Unknown
+C compiler:         /opt/conda/conda-bld/gromacs_1557692095347/_build_env/bin/x86_64-conda_cos6-linux-gnu-cc GNU 7.3.0
+C compiler flags:    -msse2   -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -I/home/jfrudzinski/miniconda3/envs/martignac_2/include -fdebug-prefix-map=/opt/conda/conda-bld/gromacs_1557692095347/work=/usr/local/src/conda/gromacs-2018.6 -fdebug-prefix-map=/home/jfrudzinski/miniconda3/envs/martignac_2=/usr/local/src/conda-prefix  -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
+C++ compiler:       /opt/conda/conda-bld/gromacs_1557692095347/_build_env/bin/x86_64-conda_cos6-linux-gnu-c++ GNU 7.3.0
+C++ compiler flags:  -msse2   -fvisibility-inlines-hidden -std=c++17 -fmessage-length=0 -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -I/home/jfrudzinski/miniconda3/envs/martignac_2/include -fdebug-prefix-map=/opt/conda/conda-bld/gromacs_1557692095347/work=/usr/local/src/conda/gromacs-2018.6 -fdebug-prefix-map=/home/jfrudzinski/miniconda3/envs/martignac_2=/usr/local/src/conda-prefix -std=c++11   -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
+OpenCL include dir: /home/jfrudzinski/miniconda3/envs/martignac_2/include
+OpenCL library:     /home/jfrudzinski/miniconda3/envs/martignac_2/lib/libOpenCL.so
+OpenCL version:     2.0
+
+NOTE: Detection of GPUs failed. The API reported:
+            GROMACS cannot run tasks on a GPU.
+
+Running on 1 node with total 4 cores, 8 logical cores, 0 compatible GPUs
+Hardware detected:
+  CPU info:
+    Vendor: Intel
+    Brand:  11th Gen Intel(R) Core(TM) i7-1185G7 @ 3.00GHz
+    Family: 6   Model: 140   Stepping: 1
+    Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
+    Number of AVX-512 FMA units: Cannot run AVX-512 detection - assuming 2
+  Hardware topology: Full, with devices
+    Sockets, cores, and logical processors:
+      Socket  0: [   0   4] [   1   5] [   2   6] [   3   7]
+    Numa nodes:
+      Node  0 (16138244096 bytes mem):   0   1   2   3   4   5   6   7
+      Latency:
+               0
+         0  1.00
+    Caches:
+      L1: 49152 bytes, linesize 64 bytes, assoc. 12, shared 2 ways
+      L2: 1310720 bytes, linesize 64 bytes, assoc. 20, shared 2 ways
+      L3: 12582912 bytes, linesize 64 bytes, assoc. 12, shared 8 ways
+    PCI devices:
+      0000:00:02.0  Id: 8086:9a49  Class: 0x0300  Numa: 0
+      0000:00:0e.0  Id: 8086:9a0b  Class: 0x0104  Numa: 0
+      0000:00:14.3  Id: 8086:a0f0  Class: 0x0280  Numa: 0
+      0000:00:1f.6  Id: 8086:15fb  Class: 0x0200  Numa: 0
+
+Highest SIMD level requested by all nodes in run: AVX_512
+SIMD instructions selected at compile time:       SSE2
+This program was compiled for different hardware than you are running on,
+which could influence performance.
+
+The current CPU can measure timings more accurately than the code in
+gmx mdrun was configured to use. This might affect your simulation
+speed as accurate timings are needed for load-balancing.
+Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
+Lindahl
+GROMACS: High performance molecular simulations through multi-level
+parallelism from laptops to supercomputers
+SoftwareX 1 (2015) pp. 19-25
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
+Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
+GROMACS
+In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
+Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
+GROMACS 4.5: a high-throughput and highly parallel open source molecular
+simulation toolkit
+Bioinformatics 29 (2013) pp. 845-54
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
+GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
+molecular simulation
+J. Chem. Theory Comput. 4 (2008) pp. 435-447
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
+Berendsen
+GROMACS: Fast, Flexible and Free
+J. Comp. Chem. 26 (2005) pp. 1701-1719
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+E. Lindahl and B. Hess and D. van der Spoel
+GROMACS 3.0: A package for molecular simulation and trajectory analysis
+J. Mol. Mod. 7 (2001) pp. 306-317
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+H. J. C. Berendsen, D. van der Spoel and R. van Drunen
+GROMACS: A message-passing parallel molecular dynamics implementation
+Comp. Phys. Comm. 91 (1995) pp. 43-56
+-------- -------- --- Thank You --- -------- --------
+
+Input Parameters:
+   integrator                     = md
+   tinit                          = 0
+   dt                             = 0.001
+   nsteps                         = 1
+   init-step                      = 0
+   simulation-part                = 1
+   comm-mode                      = Linear
+   nstcomm                        = 1
+   bd-fric                        = 0
+   ld-seed                        = -1591423791
+   emtol                          = 10
+   emstep                         = 0.01
+   niter                          = 20
+   fcstep                         = 0
+   nstcgsteep                     = 1000
+   nbfgscorr                      = 10
+   rtpi                           = 0.05
+   nstxout                        = 1
+   nstvout                        = 1
+   nstfout                        = 1
+   nstlog                         = 1
+   nstcalcenergy                  = 1
+   nstenergy                      = 1
+   nstxout-compressed             = 0
+   compressed-x-precision         = 1000
+   cutoff-scheme                  = Verlet
+   nstlist                        = 1
+   ns-type                        = Grid
+   pbc                            = xyz
+   periodic-molecules             = false
+   verlet-buffer-tolerance        = 0.005
+   rlist                          = 0.9
+   coulombtype                    = PME
+   coulomb-modifier               = Potential-shift
+   rcoulomb-switch                = 0
+   rcoulomb                       = 0.9
+   epsilon-r                      = 1
+   epsilon-rf                     = inf
+   vdw-type                       = Cut-off
+   vdw-modifier                   = Potential-shift
+   rvdw-switch                    = 0
+   rvdw                           = 0.9
+   DispCorr                       = EnerPres
+   table-extension                = 1
+   fourierspacing                 = 0.08
+   fourier-nx                     = 24
+   fourier-ny                     = 24
+   fourier-nz                     = 24
+   pme-order                      = 6
+   ewald-rtol                     = 1e-06
+   ewald-rtol-lj                  = 0.001
+   lj-pme-comb-rule               = Geometric
+   ewald-geometry                 = 0
+   epsilon-surface                = 0
+   implicit-solvent               = No
+   gb-algorithm                   = Still
+   nstgbradii                     = 1
+   rgbradii                       = 1
+   gb-epsilon-solvent             = 80
+   gb-saltconc                    = 0
+   gb-obc-alpha                   = 1
+   gb-obc-beta                    = 0.8
+   gb-obc-gamma                   = 4.85
+   gb-dielectric-offset           = 0.009
+   sa-algorithm                   = Ace-approximation
+   sa-surface-tension             = 2.05016
+   tcoupl                         = Nose-Hoover
+   nsttcouple                     = 1
+   nh-chain-length                = 1
+   print-nose-hoover-chain-variables = false
+   pcoupl                         = Parrinello-Rahman
+   pcoupltype                     = Isotropic
+   nstpcouple                     = 1
+   tau-p                          = 5
+   compressibility (3x3):
+      compressibility[    0]={ 7.40000e-05,  0.00000e+00,  0.00000e+00}
+      compressibility[    1]={ 0.00000e+00,  7.40000e-05,  0.00000e+00}
+      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  7.40000e-05}
+   ref-p (3x3):
+      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
+      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
+      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
+   refcoord-scaling               = No
+   posres-com (3):
+      posres-com[0]= 0.00000e+00
+      posres-com[1]= 0.00000e+00
+      posres-com[2]= 0.00000e+00
+   posres-comB (3):
+      posres-comB[0]= 0.00000e+00
+      posres-comB[1]= 0.00000e+00
+      posres-comB[2]= 0.00000e+00
+   QMMM                           = false
+   QMconstraints                  = 0
+   QMMMscheme                     = 0
+   MMChargeScaleFactor            = 1
+qm-opts:
+   ngQM                           = 0
+   constraint-algorithm           = Lincs
+   continuation                   = false
+   Shake-SOR                      = false
+   shake-tol                      = 0.0001
+   lincs-order                    = 4
+   lincs-iter                     = 1
+   lincs-warnangle                = 30
+   nwall                          = 0
+   wall-type                      = 9-3
+   wall-r-linpot                  = -1
+   wall-atomtype[0]               = -1
+   wall-atomtype[1]               = -1
+   wall-density[0]                = 0
+   wall-density[1]                = 0
+   wall-ewald-zfac                = 3
+   pull                           = false
+   awh                            = false
+   rotation                       = false
+   interactiveMD                  = false
+   disre                          = No
+   disre-weighting                = Conservative
+   disre-mixed                    = false
+   dr-fc                          = 1000
+   dr-tau                         = 0
+   nstdisreout                    = 100
+   orire-fc                       = 0
+   orire-tau                      = 0
+   nstorireout                    = 100
+   free-energy                    = no
+   cos-acceleration               = 0
+   deform (3x3):
+      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+   simulated-tempering            = false
+   swapcoords                     = no
+   userint1                       = 0
+   userint2                       = 0
+   userint3                       = 0
+   userint4                       = 0
+   userreal1                      = 0
+   userreal2                      = 0
+   userreal3                      = 0
+   userreal4                      = 0
+   applied-forces:
+     electric-field:
+       x:
+         E0                       = 0
+         omega                    = 0
+         t0                       = 0
+         sigma                    = 0
+       y:
+         E0                       = 0
+         omega                    = 0
+         t0                       = 0
+         sigma                    = 0
+       z:
+         E0                       = 0
+         omega                    = 0
+         t0                       = 0
+         sigma                    = 0
+grpopts:
+   nrdf:        1293
+   ref-t:         298
+   tau-t:         0.5
+annealing:          No
+annealing-npoints:           0
+   acc:	           0           0           0
+   nfreeze:           N           N           N
+   energygrp-flags[  0]: 0
+
+
+Using 1 MPI thread
+Using 8 OpenMP threads 
+
+Pinning threads with an auto-selected logical core stride of 1
+System total charge: 0.000
+Will do PME sum in reciprocal space for electrostatic interactions.
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
+A smooth particle mesh Ewald method
+J. Chem. Phys. 103 (1995) pp. 8577-8592
+-------- -------- --- Thank You --- -------- --------
+
+Using a Gaussian width (1/beta) of 0.260197 nm for Ewald
+Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-06
+Initialized non-bonded Ewald correction tables, spacing: 8.41e-04 size: 1071
+
+Long Range LJ corr.: <C6> 2.9078e-04
+Generated table with 950 data points for Ewald.
+Tabscale = 500 points/nm
+Generated table with 950 data points for LJ6.
+Tabscale = 500 points/nm
+Generated table with 950 data points for LJ12.
+Tabscale = 500 points/nm
+
+Using SIMD 4x4 nonbonded short-range kernels
+
+Using a 4x4 pair-list setup:
+  updated every 1 steps, buffer 0.000 nm, rlist 0.900 nm
+At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
+  updated every 1 steps, buffer 0.000 nm, rlist 0.900 nm
+
+Using geometric Lennard-Jones combination rule
+
+Removing pbc first time
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+S. Miyamoto and P. A. Kollman
+SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
+Water Models
+J. Comp. Chem. 13 (1992) pp. 952-962
+-------- -------- --- Thank You --- -------- --------
+
+
+Intra-simulation communication will occur every 1 steps.
+Center of mass motion removal mode is Linear
+We have the following groups for center of mass motion removal:
+  0:  rest
+There are: 648 Atoms
+
+Constraining the starting coordinates (step 0)
+
+Constraining the coordinates at t0-dt (step 0)
+RMS relative constraint deviation after constraining: 0.00e+00
+Initial temperature: 303.778 K
+
+Started mdrun on rank 0 Wed Jan  3 16:24:25 2024
+           Step           Time
+              0        0.00000
+
+   Energies (kJ/mol)
+        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.      Potential
+    1.98181e+03   -1.08747e+02   -1.21912e+04    1.28385e+02   -1.01898e+04
+    Kinetic En.   Total Energy  Conserved En.    Temperature Pres. DC (bar)
+    1.63225e+03   -8.55751e+03   -8.55712e+03    3.03657e+02   -2.80811e+02
+ Pressure (bar)
+   -4.80368e+02
+
+           Step           Time
+              1        0.00100
+
+Writing checkpoint, step 1 at Wed Jan  3 16:24:25 2024
+
+
+   Energies (kJ/mol)
+        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.      Potential
+    1.97589e+03   -1.08747e+02   -1.21828e+04    1.28145e+02   -1.01875e+04
+    Kinetic En.   Total Energy  Conserved En.    Temperature Pres. DC (bar)
+    1.62999e+03   -8.55753e+03   -8.55712e+03    3.03236e+02   -2.80811e+02
+ Pressure (bar)
+   -5.21850e+02
+
+	<======  ###############  ==>
+	<====  A V E R A G E S  ====>
+	<==  ###############  ======>
+
+	Statistics over 2 steps using 2 frames
+
+   Energies (kJ/mol)
+        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.      Potential
+    1.97885e+03   -1.08747e+02   -1.21870e+04    1.28265e+02   -1.01886e+04
+    Kinetic En.   Total Energy  Conserved En.    Temperature Pres. DC (bar)
+    1.63112e+03   -8.55752e+03   -8.55712e+03    3.03447e+02   -2.80811e+02
+ Pressure (bar)
+   -5.01109e+02
+
+          Box-X          Box-Y          Box-Z
+    1.86060e+00    1.86060e+00    1.86060e+00
+
+   Total Virial (kJ/mol)
+    6.67950e+02    1.09538e+02    1.75949e+02
+    1.09305e+02    5.41446e+02   -2.28119e+01
+    1.76313e+02   -2.26614e+01    7.13286e+02
+
+   Pressure (bar)
+   -7.99493e+02   -4.57999e+02   -9.59805e+02
+   -4.56798e+02    2.20487e+02    6.28021e+01
+   -9.61681e+02    6.20258e+01   -9.24321e+02
+
+
+	M E G A - F L O P S   A C C O U N T I N G
+
+ NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
+ RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
+ W3=SPC/TIP3p  W4=TIP4p (single or pairs)
+ V&F=Potential and force  V=Potential only  F=Force only
+
+ Computing:                               M-Number         M-Flops  % Flops
+-----------------------------------------------------------------------------
+ Pair Search distance check               0.306406           2.758     8.6
+ NxN QSTab Elec. + LJ [V&F]               0.207760          12.258    38.2
+ NxN QSTab Elec. [V&F]                    0.198560           8.141    25.3
+ Calc Weights                             0.003888           0.140     0.4
+ Spread Q Bspline                         0.279936           0.560     1.7
+ Gather F Bspline                         0.279936           1.680     5.2
+ 3D-FFT                                   0.760588           6.085    18.9
+ Solve PME                                0.001152           0.074     0.2
+ Shift-X                                  0.001296           0.008     0.0
+ Virial                                   0.001386           0.025     0.1
+ Stop-CM                                  0.001944           0.019     0.1
+ Calc-Ekin                                0.001944           0.052     0.2
+ Constraint-V                             0.001944           0.016     0.0
+ Constraint-Vir                           0.001296           0.031     0.1
+ Settle                                   0.000864           0.279     0.9
+-----------------------------------------------------------------------------
+ Total                                                      32.125   100.0
+-----------------------------------------------------------------------------
+
+
+     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G
+
+On 1 MPI rank, each using 8 OpenMP threads
+
+ Computing:          Num   Num      Call    Wall time         Giga-Cycles
+                     Ranks Threads  Count      (s)         total sum    %
+-----------------------------------------------------------------------------
+ Neighbor search        1    8          2       0.002          0.034   6.5
+ Force                  1    8          2       0.000          0.004   0.8
+ PME mesh               1    8          2       0.000          0.006   1.1
+ NB X/F buffer ops.     1    8          2       0.000          0.000   0.0
+ Write traj.            1    8          2       0.016          0.228  43.9
+ Update                 1    8          2       0.001          0.011   2.1
+ Constraints            1    8          2       0.000          0.000   0.1
+ Rest                                           0.016          0.236  45.5
+-----------------------------------------------------------------------------
+ Total                                          0.036          0.520 100.0
+-----------------------------------------------------------------------------
+ Breakdown of PME mesh computation
+-----------------------------------------------------------------------------
+ PME spread             1    8          2       0.000          0.002   0.4
+ PME gather             1    8          2       0.000          0.002   0.3
+ PME 3D-FFT             1    8          4       0.000          0.001   0.2
+ PME solve Elec         1    8          2       0.000          0.001   0.1
+-----------------------------------------------------------------------------
+
+               Core t (s)   Wall t (s)        (%)
+       Time:        0.288        0.036      800.0
+                 (ns/day)    (hour/ns)
+Performance:        4.803        4.997
+Finished mdrun on rank 0 Wed Jan  3 16:24:25 2024
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/mdout.mdp b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/mdout.mdp
new file mode 100644
index 00000000..e6ae6b70
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/mdout.mdp
@@ -0,0 +1,353 @@
+;
+;	File 'mdout.mdp' was generated
+;	By user: jfrudzinski (1000)
+;	On host: FAIRmat-AreaC2-Rudzinski
+;	At date: Wed Jan  3 16:24:24 2024
+;
+;	Created by:
+;	                     :-) GROMACS - gmx grompp, 2018.6 (-:
+;	
+;	Executable:   /home/jfrudzinski/miniconda3/envs/martignac_2/bin/gmx
+;	Data prefix:  /home/jfrudzinski/miniconda3/envs/martignac_2
+;	Working dir:  /home/jfrudzinski/work/DEV_Examples/GRO_DEV/MD_Overview/Water/water_AA_ENUM_tests/integrator-md/npt-andersen
+;	Command line:
+;	  gmx grompp -f water.298.mdp -c water.confout.gro -p water.top -o water.tpr
+
+; VARIOUS PREPROCESSING OPTIONS
+; Preprocessor information: use cpp syntax.
+; e.g.: -I/home/joe/doe -I/home/mary/roe
+include                  = -I/gpfs/work/jfr148/pkg/gromacs-4.0.7/share/top/
+; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)
+define                   = 
+
+; RUN CONTROL PARAMETERS
+integrator               = md
+; Start time and timestep in ps
+tinit                    = 0.0
+dt                       = 0.001
+nsteps                   = 1
+; For exact run continuation or redoing part of a run
+init-step                = 0
+; Part index is updated automatically on checkpointing (keeps files separate)
+simulation-part          = 1
+; mode for center of mass motion removal
+comm-mode                = linear
+; number of steps for center of mass motion removal
+nstcomm                  = 1
+; group(s) for center of mass motion removal
+comm-grps                = 
+
+; LANGEVIN DYNAMICS OPTIONS
+; Friction coefficient (amu/ps) and random seed
+bd-fric                  = 0
+ld-seed                  = -1
+
+; ENERGY MINIMIZATION OPTIONS
+; Force tolerance and initial step-size
+emtol                    = 10
+emstep                   = 0.01
+; Max number of iterations in relax-shells
+niter                    = 20
+; Step size (ps^2) for minimization of flexible constraints
+fcstep                   = 0
+; Frequency of steepest descents steps when doing CG
+nstcgsteep               = 1000
+nbfgscorr                = 10
+
+; TEST PARTICLE INSERTION OPTIONS
+rtpi                     = 0.05
+
+; OUTPUT CONTROL OPTIONS
+; Output frequency for coords (x), velocities (v) and forces (f)
+nstxout                  = 1
+nstvout                  = 1
+nstfout                  = 1
+; Output frequency for energies to log file and energy file
+nstlog                   = 1
+nstcalcenergy            = 100
+nstenergy                = 1
+; Output frequency and precision for .xtc file
+nstxout-compressed       = 0
+compressed-x-precision   = 1000
+; This selects the subset of atoms for the compressed
+; trajectory file. You can select multiple groups. By
+; default, all atoms will be written.
+compressed-x-grps        = 
+; Selection of energy groups
+energygrps               = System
+
+; NEIGHBORSEARCHING PARAMETERS
+; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups)
+cutoff-scheme            = Verlet
+; nblist update frequency
+nstlist                  = 1
+; ns algorithm (simple or grid)
+ns_type                  = grid
+; Periodic boundary conditions: xyz, no, xy
+pbc                      = xyz
+periodic-molecules       = no
+; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom,
+; a value of -1 means: use rlist
+verlet-buffer-tolerance  = 0.005
+; nblist cut-off        
+rlist                    = 0.9
+; long-range cut-off for switched potentials
+
+; OPTIONS FOR ELECTROSTATICS AND VDW
+; Method for doing electrostatics
+coulombtype              = PME
+coulomb-modifier         = Potential-shift-Verlet
+rcoulomb-switch          = 0
+rcoulomb                 = 0.9
+; Relative dielectric constant for the medium and the reaction field
+epsilon-r                = 1
+epsilon-rf               = 0
+; Method for doing Van der Waals
+vdwtype                  = cutoff
+vdw-modifier             = Potential-shift-Verlet
+; cut-off lengths       
+rvdw-switch              = 0
+rvdw                     = 0.9
+; Apply long range dispersion corrections for Energy and Pressure
+DispCorr                 = EnerPres
+; Extension of the potential lookup tables beyond the cut-off
+table-extension          = 1
+; Separate tables between energy group pairs
+energygrp-table          = 
+; Spacing for the PME/PPPM FFT grid
+fourierspacing           = 0.08
+; FFT grid size, when a value is 0 fourierspacing will be used
+fourier-nx               = 0
+fourier-ny               = 0
+fourier-nz               = 0
+; EWALD/PME/PPPM parameters
+pme_order                = 6
+ewald_rtol               = 1e-06
+ewald-rtol-lj            = 0.001
+lj-pme-comb-rule         = Geometric
+ewald-geometry           = 3d
+epsilon-surface          = 0
+
+; IMPLICIT SOLVENT ALGORITHM
+implicit-solvent         = No
+
+; GENERALIZED BORN ELECTROSTATICS
+; Algorithm for calculating Born radii
+gb-algorithm             = Still
+; Frequency of calculating the Born radii inside rlist
+nstgbradii               = 1
+; Cutoff for Born radii calculation; the contribution from atoms
+; between rlist and rgbradii is updated every nstlist steps
+rgbradii                 = 1
+; Dielectric coefficient of the implicit solvent
+gb-epsilon-solvent       = 80
+; Salt concentration in M for Generalized Born models
+gb-saltconc              = 0
+; Scaling factors used in the OBC GB model. Default values are OBC(II)
+gb-obc-alpha             = 1
+gb-obc-beta              = 0.8
+gb-obc-gamma             = 4.85
+gb-dielectric-offset     = 0.009
+sa-algorithm             = Ace-approximation
+; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA
+; The value -1 will set default value for Still/HCT/OBC GB-models.
+sa-surface-tension       = -1
+
+; OPTIONS FOR WEAK COUPLING ALGORITHMS
+; Temperature coupling  
+tcoupl                   = nose-hoover
+nsttcouple               = -1
+nh-chain-length          = 10
+print-nose-hoover-chain-variables = no
+; Groups to couple separately
+tc_grps                  = System
+; Time constant (ps) and reference temperature (K)
+tau_t                    = 0.5
+ref_t                    = 298
+; pressure coupling     
+pcoupl                   = Parrinello-Rahman
+pcoupltype               = Isotropic
+nstpcouple               = -1
+; Time constant (ps), compressibility (1/bar) and reference P (bar)
+tau-p                    = 5.0
+compressibility          = 7.4e-5
+ref-p                    = 1.0
+; Scaling of reference coordinates, No, All or COM
+refcoord-scaling         = No
+
+; OPTIONS FOR QMMM calculations
+QMMM                     = no
+; Groups treated Quantum Mechanically
+QMMM-grps                = 
+; QM method             
+QMmethod                 = 
+; QMMM scheme           
+QMMMscheme               = normal
+; QM basisset           
+QMbasis                  = 
+; QM charge             
+QMcharge                 = 
+; QM multiplicity       
+QMmult                   = 
+; Surface Hopping       
+SH                       = 
+; CAS space options     
+CASorbitals              = 
+CASelectrons             = 
+SAon                     = 
+SAoff                    = 
+SAsteps                  = 
+; Scale factor for MM charges
+MMChargeScaleFactor      = 1
+
+; SIMULATED ANNEALING  
+; Type of annealing for each temperature group (no/single/periodic)
+annealing                = 
+; Number of time points to use for specifying annealing in each group
+annealing-npoints        = 
+; List of times at the annealing points for each group
+annealing-time           = 
+; Temp. at each annealing point, for each group.
+annealing-temp           = 
+
+; GENERATE VELOCITIES FOR STARTUP RUN
+gen-vel                  = no
+gen-temp                 = 300
+gen-seed                 = -1
+
+; OPTIONS FOR BONDS    
+constraints              = none
+; Type of constraint algorithm
+constraint-algorithm     = Lincs
+; Do not constrain the start configuration
+continuation             = no
+; Use successive overrelaxation to reduce the number of shake iterations
+Shake-SOR                = no
+; Relative tolerance of shake
+shake-tol                = 0.0001
+; Highest order in the expansion of the constraint coupling matrix
+lincs-order              = 4
+; Number of iterations in the final step of LINCS. 1 is fine for
+; normal simulations, but use 2 to conserve energy in NVE runs.
+; For energy minimization with constraints it should be 4 to 8.
+lincs-iter               = 1
+; Lincs will write a warning to the stderr if in one step a bond
+; rotates over more degrees than
+lincs-warnangle          = 30
+; Convert harmonic bonds to morse potentials
+morse                    = no
+
+; ENERGY GROUP EXCLUSIONS
+; Pairs of energy groups for which all non-bonded interactions are excluded
+energygrp-excl           = 
+
+; WALLS                
+; Number of walls, type, atom types, densities and box-z scale factor for Ewald
+nwall                    = 0
+wall-type                = 9-3
+wall-r-linpot            = -1
+wall-atomtype            = 
+wall-density             = 
+wall-ewald-zfac          = 3
+
+; COM PULLING          
+pull                     = no
+
+; AWH biasing          
+awh                      = no
+
+; ENFORCED ROTATION    
+; Enforced rotation: No or Yes
+rotation                 = no
+
+; Group to display and/or manipulate in interactive MD session
+IMD-group                = 
+
+; NMR refinement stuff 
+; Distance restraints type: No, Simple or Ensemble
+disre                    = No
+; Force weighting of pairs in one distance restraint: Conservative or Equal
+disre-weighting          = Conservative
+; Use sqrt of the time averaged times the instantaneous violation
+disre-mixed              = no
+disre-fc                 = 1000
+disre-tau                = 0
+; Output frequency for pair distances to energy file
+nstdisreout              = 100
+; Orientation restraints: No or Yes
+orire                    = no
+; Orientation restraints force constant and tau for time averaging
+orire-fc                 = 0
+orire-tau                = 0
+orire-fitgrp             = 
+; Output frequency for trace(SD) and S to energy file
+nstorireout              = 100
+
+; Free energy variables
+free-energy              = no
+couple-moltype           = 
+couple-lambda0           = vdw-q
+couple-lambda1           = vdw-q
+couple-intramol          = no
+init-lambda              = -1
+init-lambda-state        = -1
+delta-lambda             = 0
+nstdhdl                  = 50
+fep-lambdas              = 
+mass-lambdas             = 
+coul-lambdas             = 
+vdw-lambdas              = 
+bonded-lambdas           = 
+restraint-lambdas        = 
+temperature-lambdas      = 
+calc-lambda-neighbors    = 1
+init-lambda-weights      = 
+dhdl-print-energy        = no
+sc-alpha                 = 0
+sc-power                 = 1
+sc-r-power               = 6
+sc-sigma                 = 0.3
+sc-coul                  = no
+separate-dhdl-file       = yes
+dhdl-derivatives         = yes
+dh_hist_size             = 0
+dh_hist_spacing          = 0.1
+
+; Non-equilibrium MD stuff
+acc-grps                 = 
+accelerate               = 
+freezegrps               = 
+freezedim                = 
+cos-acceleration         = 0
+deform                   = 
+
+; simulated tempering variables
+simulated-tempering      = no
+simulated-tempering-scaling = geometric
+sim-temp-low             = 300
+sim-temp-high            = 300
+
+; Ion/water position swapping for computational electrophysiology setups
+; Swap positions along direction: no, X, Y, Z
+swapcoords               = no
+adress                   = no
+
+; User defined thingies
+user1-grps               = 
+user2-grps               = 
+userint1                 = 0
+userint2                 = 0
+userint3                 = 0
+userint4                 = 0
+userreal1                = 0
+userreal2                = 0
+userreal3                = 0
+userreal4                = 0
+; Electric fields
+; Format for electric-field-x, etc. is: four real variables:
+; amplitude (V/nm), frequency omega (1/ps), time for the pulse peak (ps),
+; and sigma (ps) width of the pulse. Omega = 0 means static field,
+; sigma = 0 means no pulse, leaving the field to be a cosine function.
+electric-field-x         = 0 0 0 0
+electric-field-y         = 0 0 0 0
+electric-field-z         = 0 0 0 0
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/state.cpt b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/state.cpt
new file mode 100644
index 00000000..209c6e9c
Binary files /dev/null and b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/state.cpt differ
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/water.298.mdp b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/water.298.mdp
new file mode 100644
index 00000000..06ebd021
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/water.298.mdp
@@ -0,0 +1,52 @@
+; Preprocessing
+include             = -I/gpfs/work/jfr148/pkg/gromacs-4.0.7/share/top/
+
+; Run Control
+integrator          =  md
+tinit               =  0.0
+dt                  =  0.001	; 1.0 fs
+nsteps              =  1	; 20 ns	
+nstcomm             =  1   	; no. steps between removing com motion
+comm-mode	    =  linear	; remove com translation
+
+; Output Control
+nstxout	            =  1	; no. steps between printing coords to trr file => 1ps
+nstvout             =  1     ; no. steps between printing veloc  to trr file
+nstfout             =  1     ; no. steps between printing forces to trr file => 1ps
+nstlog              =  1     ; no. steps between printing energy to log file => 1ps
+nstenergy           =  1     ; no. steps between printing energy to edr file => 1ps
+nstxtcout           =  0        ; no. stpes between printing coords to xtc file
+energygrps          =  System   ; groups for writing energy file    
+
+; Neighbor searching
+nstlist             =  1	; update neighbor list every step
+ns_type             =  grid	; check neighbor list using grid
+rlist               =  0.9	; cutoff distance (nm) for short-range neighbor list
+
+; Electrostatics and VdW
+coulombtype         =  PME	; fast particle-mesh ewald electrostatics
+rcoulomb            =  0.9	; distance for the Coulomb cut-off
+vdwtype	            =  cutoff	; truncated LJ interactions
+rvdw		    =  0.9 	; distance for LJ cut-off
+DispCorr	    =  EnerPres	; apply long range disp. correct. for Energy/Pres
+fourierspacing	    =  0.08	; max grid spacing fr FFT grid in PME
+pme_order	    =  6 	; interpolation order for PME
+ewald_rtol	    =  1e-06	; relative strength of direct potential at cutoff
+optimize_fft	    =  yes	; optimize fft_grids
+
+; Temperature Coupling
+tcoupl	            =  nose-hoover	; nose-hoover for correct ensemble
+tc_grps             =  System           ; groups to couple separtly to temp. bath
+tau_t               =  0.5 		; time constant for coupling
+ref_t		    =  298  		; ref. temperature for coupling
+
+; Velocity generation
+;gen_vel             =  yes              ; generate velocities with Max. dist.
+;gen_temp            =  298              ; temp. for Max. dist.
+;gen_seed            =  173529           ; for random number generator
+
+; Pressure coupling
+pcoupl                   = Parrinello-Rahman
+tau-p                    = 5.0
+compressibility          = 7.4e-5
+ref-p                    = 1.0
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/water.confout.gro b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/water.confout.gro
new file mode 100644
index 00000000..0244d504
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/water.confout.gro
@@ -0,0 +1,651 @@
+spce water
+  648
+    1SOL     OW    1   0.427   0.087   1.634  0.0670  0.6261 -0.3260
+    1SOL    HW1    2   0.352   0.153   1.636 -0.6525 -0.2083  0.2628
+    1SOL    HW2    3   0.394  -0.001   1.600  1.0005  0.5272 -1.0056
+    2SOL     OW    4   0.365   0.990   0.648  0.2321 -0.9063 -0.2980
+    2SOL    HW1    5   0.377   0.914   0.584 -0.7093 -1.6057  0.3416
+    2SOL    HW2    6   0.274   1.030   0.635 -0.0303 -1.1620  0.7020
+    3SOL     OW    7   1.293   1.628   1.682  0.0780  0.2611 -0.6033
+    3SOL    HW1    8   1.334   1.698   1.741  0.7308 -0.2019 -0.4969
+    3SOL    HW2    9   1.365   1.565   1.651 -0.3690  0.1198 -1.3618
+    4SOL     OW   10   0.922   1.027   1.587 -0.3854 -0.0836  0.3470
+    4SOL    HW1   11   0.948   1.121   1.565  0.9210 -0.3821  0.5298
+    4SOL    HW2   12   0.938   1.009   1.684 -0.7039 -0.4697  0.3326
+    5SOL     OW   13   0.871   1.326   0.395 -0.6365  0.2971  0.0566
+    5SOL    HW1   14   0.954   1.367   0.432 -0.7776 -1.1407  2.0646
+    5SOL    HW2   15   0.792   1.382   0.422 -0.5051  0.5885 -0.1623
+    6SOL     OW   16   0.300   0.863   0.124 -0.1337 -0.5286  0.6475
+    6SOL    HW1   17   0.252   0.908   0.049 -1.0561  1.0342  2.1570
+    6SOL    HW2   18   0.299   0.922   0.205  1.6716 -1.7891  1.6154
+    7SOL     OW   19   1.513   1.574   0.937  0.3489 -0.4140 -0.5038
+    7SOL    HW1   20   1.574   1.495   0.937 -0.2476 -0.8879  0.6897
+    7SOL    HW2   21   1.443   1.562   1.007 -0.3960  0.6801 -1.0436
+    8SOL     OW   22   1.705   1.514   1.173 -0.1728 -0.3886 -0.3651
+    8SOL    HW1   23   1.786   1.568   1.155  0.1740 -1.0345 -0.7801
+    8SOL    HW2   24   1.624   1.573   1.176  0.3017  0.2413 -0.0157
+    9SOL     OW   25   1.346   0.399   0.374 -0.2217 -0.0023 -0.6622
+    9SOL    HW1   26   1.268   0.405   0.436  1.0405  0.9231  0.8953
+    9SOL    HW2   27   1.332   0.325   0.308 -1.4615 -1.1888  0.9146
+   10SOL     OW   28   1.416   0.982   1.613 -0.4443 -0.1641 -0.9839
+   10SOL    HW1   29   1.364   0.897   1.617 -0.1396 -0.3256 -0.3383
+   10SOL    HW2   30   1.382   1.039   1.538 -2.3322  0.2276  0.1171
+   11SOL     OW   31   0.580   1.437   1.073 -0.2645 -0.1773 -0.3312
+   11SOL    HW1   32   0.642   1.499   1.121  0.2129  1.8158 -3.4048
+   11SOL    HW2   33   0.588   1.451   0.975 -1.7990 -3.5997 -1.0257
+   12SOL     OW   34   0.427   0.541   0.668  0.3481  0.7721  0.0708
+   12SOL    HW1   35   0.377   0.511   0.588 -0.3644  2.2390 -0.0381
+   12SOL    HW2   36   0.375   0.611   0.717  0.5845 -0.3903  2.0411
+   13SOL     OW   37   1.496   0.946   1.174 -1.1781 -0.4731  0.1821
+   13SOL    HW1   38   1.552   0.866   1.151 -1.0533 -0.6283  1.0416
+   13SOL    HW2   39   1.463   0.988   1.089  2.8701  1.5463 -0.5222
+   14SOL     OW   40   1.416   1.196   0.728 -0.3722 -0.4588  0.0386
+   14SOL    HW1   41   1.405   1.294   0.711  0.6383 -0.0701  1.5692
+   14SOL    HW2   42   1.483   1.159   0.663  1.3291  0.4366  1.2514
+   15SOL     OW   43   0.619   0.002   0.834  0.7133 -0.2925 -0.1190
+   15SOL    HW1   44   0.573  -0.007   0.922  1.7589  0.6710  0.5447
+   15SOL    HW2   45   0.569   0.066   0.776  1.3074  0.9132  0.6769
+   16SOL     OW   46   1.846   0.346   0.269 -0.1925 -0.3968  0.0159
+   16SOL    HW1   47   1.760   0.391   0.293 -0.9099 -0.9936 -1.4032
+   16SOL    HW2   48   1.885   0.303   0.350 -1.8304 -1.1379  0.4206
+   17SOL     OW   49   0.693   0.116   1.700 -0.6480 -0.3964  0.0768
+   17SOL    HW1   50   0.692   0.123   1.800 -0.4937  3.7620 -0.1259
+   17SOL    HW2   51   0.599   0.117   1.666 -0.6608 -0.0908  0.1170
+   18SOL     OW   52   0.456   1.026   1.253  0.0076  0.5492 -0.4187
+   18SOL    HW1   53   0.483   1.101   1.314 -1.2425  0.8447 -0.2137
+   18SOL    HW2   54   0.375   0.980   1.291 -0.9817  0.9408 -2.0289
+   19SOL     OW   55   1.527   1.386   1.709  0.4604  0.9018  0.3604
+   19SOL    HW1   56   1.603   1.419   1.764  1.0192  0.4291 -0.1245
+   19SOL    HW2   57   1.502   1.293   1.738  0.0285  1.0746  0.5546
+   20SOL     OW   58   1.005   0.850   1.021  0.1355 -0.5359 -0.7402
+   20SOL    HW1   59   0.985   0.762   1.063 -3.2822  0.8645  0.8087
+   20SOL    HW2   60   0.996   0.843   0.922  0.1796 -1.9654 -0.6546
+   21SOL     OW   61   0.847   0.985   0.318 -0.3657  0.1897 -0.1920
+   21SOL    HW1   62   0.779   1.048   0.280  0.4283  0.3906 -1.3311
+   21SOL    HW2   63   0.829   0.971   0.415  0.0501  3.0261  0.3556
+   22SOL     OW   64   1.736   1.128   0.100 -0.0334  0.2351  0.2388
+   22SOL    HW1   65   1.733   1.056   0.170 -0.6283  0.4721  0.4550
+   22SOL    HW2   66   1.707   1.090   0.012  0.1957  0.0744  0.2292
+   23SOL     OW   67   1.674   0.501   0.733  0.2174 -0.2414 -0.5442
+   23SOL    HW1   68   1.652   0.438   0.658 -0.7330 -1.1733  0.4895
+   23SOL    HW2   69   1.754   0.555   0.709  1.5458 -2.4026 -1.1449
+   24SOL     OW   70   1.556   1.730   1.574  0.1115  0.8356 -0.3735
+   24SOL    HW1   71   1.655   1.719   1.580 -0.1854 -2.1308 -0.3894
+   24SOL    HW2   72   1.516   1.651   1.529 -2.0700  3.1642 -2.7110
+   25SOL     OW   73   0.253   1.337   1.345 -0.2789 -0.5652 -0.0727
+   25SOL    HW1   74   0.330   1.298   1.395  0.2003  0.0443 -0.3309
+   25SOL    HW2   75   0.284   1.416   1.292 -1.3942  0.7354  1.1589
+   26SOL     OW   76   1.446   1.139   0.410  0.1182  0.1211  0.0539
+   26SOL    HW1   77   1.392   1.177   0.334 -0.4896 -0.2493  0.2996
+   26SOL    HW2   78   1.477   1.047   0.386  2.4009  1.1046 -0.9327
+   27SOL     OW   79   1.225   1.804   0.579  0.0589 -0.4474 -0.5554
+   27SOL    HW1   80   1.159   1.878   0.590  0.5296 -0.0090 -0.6857
+   27SOL    HW2   81   1.185   1.718   0.611 -0.4339 -0.1110 -0.2791
+   28SOL     OW   82   1.697   1.262   1.165  0.1616 -0.2671 -0.5062
+   28SOL    HW1   83   1.787   1.226   1.190 -0.6172 -1.9886 -0.1528
+   28SOL    HW2   84   1.699   1.362   1.171  2.1036 -0.2741 -0.6882
+   29SOL     OW   85   0.580   0.785   1.158  0.1434  0.1938  0.7586
+   29SOL    HW1   86   0.607   0.804   1.064 -2.4326  0.3370  0.0057
+   29SOL    HW2   87   0.538   0.866   1.198 -0.8218 -0.5404  1.2630
+   30SOL     OW   88   0.189   1.181   0.904  0.2382  0.0057 -0.7397
+   30SOL    HW1   89   0.275   1.190   0.955  0.5824  0.3086 -1.3807
+   30SOL    HW2   90   0.158   1.086   0.909  1.0241 -0.2774 -1.1673
+   31SOL     OW   91   0.072   1.404   0.836 -0.1656 -0.0125 -0.7989
+   31SOL    HW1   92   0.110   1.313   0.847  1.7058  1.0723  2.4899
+   31SOL    HW2   93  -0.022   1.406   0.869  0.0233 -0.5983 -0.2238
+   32SOL     OW   94   0.994   1.652   1.766  0.2522 -0.4047  0.0343
+   32SOL    HW1   95   1.051   1.607   1.697 -0.2973 -0.5997 -0.2926
+   32SOL    HW2   96   1.043   1.730   1.803  0.4879 -0.1974 -0.7016
+   33SOL     OW   97   1.853   0.024   0.098 -0.2847  0.1747 -0.1183
+   33SOL    HW1   98   1.766   0.073   0.099 -0.6779 -0.4934 -0.8904
+   33SOL    HW2   99   1.835  -0.075   0.097  0.4902  0.0112  0.8744
+   34SOL     OW  100   1.170   1.086   0.680  0.0753  0.0095  0.1841
+   34SOL    HW1  101   1.115   1.123   0.755  0.5971 -0.9247  1.0379
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+   35SOL     OW  103   0.159   0.674   1.029 -0.1130 -0.3571  0.3405
+   35SOL    HW1  104   0.099   0.599   1.000  0.0819 -0.4002  0.0463
+   35SOL    HW2  105   0.174   0.669   1.128  1.0819 -1.5645  0.1158
+   36SOL     OW  106   1.539   0.232   0.864  0.0781  0.7841  0.4930
+   36SOL    HW1  107   1.515   0.136   0.852  2.7147  0.1927 -0.5728
+   36SOL    HW2  108   1.467   0.290   0.827  0.2742 -0.8550 -2.5990
+   37SOL     OW  109   0.606   1.535   1.647  0.0758  0.2332 -0.1110
+   37SOL    HW1  110   0.510   1.557   1.664  0.6304  1.6669  1.3799
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+   38SOL     OW  112   0.165   0.204   1.527  0.0347 -0.3295  0.3156
+   38SOL    HW1  113   0.106   0.271   1.483  1.5375  0.3820 -0.6523
+   38SOL    HW2  114   0.144   0.200   1.625 -1.4394  0.0703  0.0301
+   39SOL     OW  115   1.008   0.126   0.568  0.6644  0.1696 -0.0451
+   39SOL    HW1  116   0.948   0.175   0.631  0.7813 -0.3740  0.4884
+   39SOL    HW2  117   0.955   0.063   0.511  0.3475  1.7404 -1.5498
+   40SOL     OW  118   1.113   1.270   1.543 -0.4194 -0.2896  0.5231
+   40SOL    HW1  119   1.182   1.281   1.615 -0.5404 -1.0558  0.7643
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+   41SOL    HW1  122   1.771   0.921   1.742  0.7513  1.1278  1.1636
+   41SOL    HW2  123   1.931   0.891   1.751  0.5088 -0.9906 -1.0285
+   42SOL     OW  124   1.205   0.990   1.178 -0.1728 -0.4757 -0.4220
+   42SOL    HW1  125   1.136   0.927   1.143 -1.3646  1.0464 -0.8943
+   42SOL    HW2  126   1.268   1.014   1.104 -0.6916  0.1296 -0.6784
+   43SOL     OW  127   1.124   0.665   0.133  0.0444  0.2425 -0.2427
+   43SOL    HW1  128   1.071   0.641   0.052  0.5546 -2.0152  0.0491
+   43SOL    HW2  129   1.115   0.593   0.201  0.8906  1.3716  1.1006
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+   44SOL    HW1  131   0.449   0.752   0.168 -1.0894 -1.5779 -0.9710
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+   45SOL     OW  133   1.027   1.549   0.892 -0.2448  0.4771  0.0513
+   45SOL    HW1  134   0.966   1.484   0.937  0.8955 -0.6599 -0.0088
+   45SOL    HW2  135   1.115   1.551   0.941  0.0395  1.3311 -0.4753
+   46SOL     OW  136   1.330   1.741   1.237 -0.1060  0.1093 -0.1405
+   46SOL    HW1  137   1.318   1.833   1.200 -0.4374  0.6652  1.3263
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+   47SOL     OW  139   0.996   0.759   1.530 -0.3155 -0.5500 -0.5680
+   47SOL    HW1  140   0.969   0.855   1.525  0.2069 -0.4145 -0.8532
+   47SOL    HW2  141   0.961   0.709   1.451  0.2965 -0.3632 -0.9638
+   48SOL     OW  142   1.023   1.828   0.220  0.2151  0.0835  0.1991
+   48SOL    HW1  143   0.984   1.912   0.258 -0.2304 -0.0974  0.1509
+   48SOL    HW2  144   1.081   1.851   0.142  0.1833  0.3573  0.2536
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+   49SOL    HW1  146   1.447   0.143   1.329 -0.0322  0.3610  0.0978
+   49SOL    HW2  147   1.510   0.030   1.429  0.7653 -0.1870 -1.0134
+   50SOL     OW  148   1.012   1.116   0.886  0.7753 -0.8202  0.4489
+   50SOL    HW1  149   0.995   1.052   0.961  0.1481  1.5354  2.3764
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+   51SOL     OW  151   0.711   0.119   0.415  0.2407 -0.4671  0.0931
+   51SOL    HW1  152   0.775   0.189   0.446 -0.6712 -0.5340  2.1805
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+   52SOL     OW  154   1.410   1.445   0.230 -0.5602  0.3355 -0.2684
+   52SOL    HW1  155   1.357   1.525   0.259 -2.1262 -0.4853 -0.8229
+   52SOL    HW2  156   1.349   1.367   0.216  0.9497 -0.9746  0.2713
+   53SOL     OW  157   1.658   0.375   1.825 -0.1646  0.0455  0.0327
+   53SOL    HW1  158   1.623   0.372   1.732  0.4965 -2.2300 -0.1709
+   53SOL    HW2  159   1.754   0.404   1.823 -0.1873  0.1221  0.0282
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+   54SOL    HW1  161   0.720   0.542   0.965  0.5246 -0.0781 -0.7121
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+   55SOL     OW  163   1.423   0.526   1.363  0.0616 -0.5011 -0.1182
+   55SOL    HW1  164   1.416   0.434   1.400 -0.1965 -0.3031  0.3342
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+   56SOL     OW  166   0.384   0.196   0.101 -0.0847  0.7171 -0.5853
+   56SOL    HW1  167   0.316   0.190   0.028  1.7092  0.5571 -2.2886
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+   57SOL    HW1  170  -0.027   0.379   0.520  0.2164  0.2046  0.8419
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+   58SOL     OW  172   0.779   1.711   0.210 -0.0712 -0.4145 -0.1003
+   58SOL    HW1  173   0.862   1.767   0.205 -0.6986  0.4374 -1.5557
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+   59SOL     OW  175   0.710   0.747   0.411  0.0263 -0.0443 -0.0701
+   59SOL    HW1  176   0.648   0.716   0.339  1.0170  0.3268 -1.0725
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+   60SOL    HW1  179   1.353   0.708   1.760  0.0822  1.5445  0.1564
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+   70SOL    HW1  209   0.125   0.502   0.012 -0.1518  1.2981 -0.6389
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+   71SOL    HW1  212   0.337   0.450   1.466  0.3340 -1.0626  1.7191
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+  105SOL    HW1  314   0.292   0.718   0.426  2.4702 -3.3668  1.0605
+  105SOL    HW2  315   0.451   0.755   0.415  1.9214 -0.3497  2.4971
+  106SOL     OW  316   0.540   1.097   0.807  0.0642  0.2723  0.4153
+  106SOL    HW1  317   0.473   1.061   0.742  0.9492 -0.7265  0.0469
+  106SOL    HW2  318   0.492   1.131   0.888 -0.7357 -3.3224  1.5446
+  107SOL     OW  319   1.375   0.191   1.167  0.1570  0.1148  0.4861
+  107SOL    HW1  320   1.359   0.148   1.078  0.0616  0.5006  0.3202
+  107SOL    HW2  321   1.466   0.232   1.169  0.4151 -0.4581  0.7928
+  108SOL     OW  322   0.329   1.676   1.601  0.1860  0.0821  0.2479
+  108SOL    HW1  323   0.333   1.706   1.505  0.4885  2.7840  1.0737
+  108SOL    HW2  324   0.268   1.597   1.608 -0.0273 -0.0108 -2.1434
+  109SOL     OW  325   0.974   0.612   1.783  0.3088 -0.5398  0.0799
+  109SOL    HW1  326   0.986   0.668   1.701  1.2039 -1.4126 -0.3932
+  109SOL    HW2  327   0.897   0.550   1.770 -0.2069  0.0480  0.3101
+  110SOL     OW  328   0.943   1.726   1.359  0.1593 -0.0212  0.3217
+  110SOL    HW1  329   1.003   1.654   1.396 -0.0846 -0.5141 -0.2300
+  110SOL    HW2  330   0.876   1.752   1.428 -0.3016 -0.9442  0.2342
+  111SOL     OW  331   1.278   1.538   1.061  0.1581 -0.0897 -0.1487
+  111SOL    HW1  332   1.251   1.470   1.129  0.2019 -0.5117 -0.5443
+  111SOL    HW2  333   1.292   1.627   1.105  1.0849 -0.5714  0.5308
+  112SOL     OW  334   0.007   0.230   1.256  0.2794  0.0428  0.1941
+  112SOL    HW1  335   0.010   0.150   1.316 -3.2189 -0.3655 -0.0987
+  112SOL    HW2  336   0.002   0.313   1.311 -0.2832 -0.1900  0.4990
+  113SOL     OW  337   0.455   0.455   0.048 -0.0233  0.0267  0.0479
+  113SOL    HW1  338   0.439   0.505   0.133  0.2646 -0.4997  0.4131
+  113SOL    HW2  339   0.419   0.362   0.056 -1.7032  0.5523 -1.0747
+  114SOL     OW  340   0.294   0.741   0.778 -0.0975  0.4894  0.2532
+  114SOL    HW1  341   0.288   0.711   0.873 -0.8644 -0.2240 -0.0150
+  114SOL    HW2  342   0.328   0.835   0.774  2.5952 -0.4115  1.0905
+  115SOL     OW  343   0.204   1.733   0.724  0.0209  0.1028  0.5839
+  115SOL    HW1  344   0.294   1.726   0.681 -0.1809  1.0847 -0.0243
+  115SOL    HW2  345   0.143   1.663   0.687 -0.0834  0.7930 -0.5888
+  116SOL     OW  346   0.127   1.448   1.586  0.2406 -0.0256 -0.6596
+  116SOL    HW1  347   0.147   1.386   1.662  2.5931  1.6733  0.1719
+  116SOL    HW2  348   0.153   1.405   1.500 -0.2337 -1.0332 -0.3124
+  117SOL     OW  349   1.651   0.123   0.402 -0.0176 -0.4169  0.1110
+  117SOL    HW1  350   1.570   0.118   0.460 -0.3707 -2.1798 -0.5063
+  117SOL    HW2  351   1.713   0.047   0.424  0.3972 -0.4048 -0.9697
+  118SOL     OW  352   0.682   0.727   1.814  0.3662  0.3150  0.1266
+  118SOL    HW1  353   0.774   0.691   1.831 -0.3384 -0.4128  2.6145
+  118SOL    HW2  354   0.682   0.826   1.826  0.9719  0.4117 -0.6244
+  119SOL     OW  355   0.520   1.823   0.183  0.6655  0.1793 -0.2134
+  119SOL    HW1  356   0.590   1.752   0.180 -0.0506 -0.4757 -1.5695
+  119SOL    HW2  357   0.439   1.789   0.231  0.4089  0.1699 -0.6589
+  120SOL     OW  358   0.157   0.182   1.812 -0.2868  0.1561 -0.0023
+  120SOL    HW1  359   0.115   0.265   1.848 -0.1921  0.0465  0.3636
+  120SOL    HW2  360   0.113   0.102   1.853 -0.8224  0.0065 -0.8383
+  121SOL     OW  361   1.064   0.302   1.401 -0.2856  0.2322 -0.4943
+  121SOL    HW1  362   1.163   0.305   1.418 -0.5549  0.4894  1.1063
+  121SOL    HW2  363   1.047   0.304   1.302  1.3475 -1.5158 -0.8359
+  122SOL     OW  364   0.431   1.187   1.058  0.1723 -0.1868  0.0479
+  122SOL    HW1  365   0.472   1.273   1.086 -0.6224 -0.1526  1.1567
+  122SOL    HW2  366   0.447   1.118   1.129  1.0138 -1.0330 -0.9323
+  123SOL     OW  367   1.050   0.098   1.582  0.8090  0.3338 -0.4471
+  123SOL    HW1  368   0.952   0.081   1.588  1.0326 -0.2269  2.5663
+  123SOL    HW2  369   1.067   0.185   1.536 -1.0888  0.4870 -0.8663
+  124SOL     OW  370   0.203   1.013   1.717  0.2911  0.0926 -0.5537
+  124SOL    HW1  371   0.185   1.109   1.739 -1.0808 -0.4077  0.5482
+  124SOL    HW2  372   0.300   0.993   1.734  0.3923  1.0471  0.0272
+  125SOL     OW  373   1.471   1.499   1.477 -0.3842  0.4823 -0.4188
+  125SOL    HW1  374   1.512   1.443   1.549 -2.7100  0.7484  1.1736
+  125SOL    HW2  375   1.468   1.447   1.392 -0.7236 -1.1108  0.5446
+  126SOL     OW  376   0.258   1.284   1.769 -0.6674  0.2084 -0.5937
+  126SOL    HW1  377   0.354   1.313   1.776 -0.5613  0.2075 -1.9198
+  126SOL    HW2  378   0.218   1.279   1.861  0.9898 -1.0793  0.1050
+  127SOL     OW  379   1.019   1.042   1.851  0.1462  0.6944 -0.3118
+  127SOL    HW1  380   1.071   0.977   1.907  0.9426  0.8902 -0.8054
+  127SOL    HW2  381   1.002   1.125   1.904 -2.6946 -0.7075  1.0385
+  128SOL     OW  382   1.215   1.775   1.477  0.0184  0.3928 -0.3664
+  128SOL    HW1  383   1.146   1.840   1.511  0.7754  0.4101  1.1960
+  128SOL    HW2  384   1.268   1.740   1.554  0.7361 -0.8105 -1.3885
+  129SOL     OW  385   1.173   0.348   1.116  0.1534 -0.2775  0.4033
+  129SOL    HW1  386   1.139   0.302   1.034  1.5307 -0.0763 -0.2961
+  129SOL    HW2  387   1.248   0.295   1.155  0.5604  0.4560  0.6163
+  130SOL     OW  388   1.146   0.599   0.710 -0.5819 -0.6999 -0.3464
+  130SOL    HW1  389   1.106   0.687   0.734 -3.4513 -1.8724 -0.5078
+  130SOL    HW2  390   1.188   0.558   0.791  0.5744  0.7207 -0.2276
+  131SOL     OW  391   1.855   0.814   1.255 -0.0514 -0.0601 -0.2884
+  131SOL    HW1  392   1.818   0.814   1.162  0.7887 -1.4215 -0.6219
+  131SOL    HW2  393   1.792   0.865   1.315 -2.8525 -2.9005 -0.6898
+  132SOL     OW  394   0.825   1.682   0.768 -1.1158 -0.2714  0.6536
+  132SOL    HW1  395   0.901   1.651   0.824 -0.0513  0.3093 -0.4522
+  132SOL    HW2  396   0.777   1.756   0.815  0.1447  0.6308  0.5545
+  133SOL     OW  397   0.478   1.364   0.222  0.0236  0.0151 -0.0961
+  133SOL    HW1  398   0.421   1.300   0.273  0.9394 -1.4121 -0.8205
+  133SOL    HW2  399   0.520   1.429   0.286 -0.3063 -0.5860  0.7473
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+  134SOL    HW1  401   1.595   0.821   0.939 -0.6602  0.0171  1.7345
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+  135SOL    HW1  404   1.775   0.515   0.878 -0.3122 -1.3356 -0.0043
+  135SOL    HW2  405   1.859   0.378   0.903 -0.1183 -0.6940  3.1897
+  136SOL     OW  406   0.146   0.649   0.347 -0.3743 -0.3945 -0.1840
+  136SOL    HW1  407   0.080   0.652   0.272 -0.5842  0.4710  0.0325
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+  137SOL    HW1  410   1.292   0.309   1.614 -1.6536 -0.8224 -0.1809
+  137SOL    HW2  411   1.380   0.234   1.498 -1.1734 -0.6825  0.0929
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+  138SOL    HW1  413   0.905   1.179   0.489 -2.0098 -0.0475 -0.4347
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+  139SOL    HW1  416   1.677   0.647   1.551 -2.1600 -0.0032  1.8483
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+  140SOL     OW  418   0.432   1.377   0.576 -0.4117 -0.4769 -0.6019
+  140SOL    HW1  419   0.448   1.465   0.621 -2.0738  0.6572 -2.1457
+  140SOL    HW2  420   0.511   1.317   0.590  2.5263  2.6417 -2.7612
+  141SOL     OW  421   1.327   0.312   0.736 -0.4573  0.5546  0.2595
+  141SOL    HW1  422   1.314   0.384   0.668 -0.9107 -0.1831 -0.4385
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+  142SOL     OW  424   0.472   0.255   0.706  0.6104  0.3750 -0.2516
+  142SOL    HW1  425   0.474   0.342   0.657  2.3353 -0.0855 -1.0398
+  142SOL    HW2  426   0.377   0.224   0.716  0.0039  2.2053 -0.1948
+  143SOL     OW  427   1.226   0.699   1.254 -0.0098  0.2307 -0.1725
+  143SOL    HW1  428   1.285   0.627   1.291  0.0168 -1.7157 -3.7054
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+  144SOL     OW  430   0.414   0.479   1.107  0.1356 -0.6490 -0.3507
+  144SOL    HW1  431   0.352   0.541   1.059 -1.7929 -1.0353  1.5601
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+  145SOL    HW1  434   0.142   0.679   0.660  0.4871  0.8693 -0.3427
+  145SOL    HW2  435   0.066   0.654   0.518 -0.3022 -0.7953  0.3598
+  146SOL     OW  436   0.232   0.157   0.698  0.0789 -0.2512 -0.2979
+  146SOL    HW1  437   0.148   0.205   0.723  0.8914  0.9061  0.2887
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+  176SOL     OW  526   1.792   1.794   0.560 -0.1490  0.3160 -0.0376
+  176SOL    HW1  527   1.752   1.801   0.651  0.1077 -0.5009  0.1463
+  176SOL    HW2  528   1.795   1.698   0.532 -1.7189  0.6857 -1.5890
+  177SOL     OW  529   0.801   1.384   1.478 -0.5577  0.3550 -0.3805
+  177SOL    HW1  530   0.727   1.443   1.509  0.3489  1.3029  0.0091
+  177SOL    HW2  531   0.873   1.381   1.548 -0.6467 -1.3305 -0.3211
+  178SOL     OW  532   0.703   0.578   0.619  0.2456 -0.5121 -0.0258
+  178SOL    HW1  533   0.706   0.644   0.544  0.1046  0.1791  0.5645
+  178SOL    HW2  534   0.609   0.546   0.632  0.2652 -0.6092 -0.1228
+  179SOL     OW  535   1.069   1.528   1.490 -0.4791  0.3219  0.1074
+  179SOL    HW1  536   1.089   1.431   1.506  1.6026  0.3421 -2.1362
+  179SOL    HW2  537   1.153   1.581   1.492 -1.3336  1.7645 -0.8926
+  180SOL     OW  538   0.331   1.507   0.882  0.0830  0.6824  0.3473
+  180SOL    HW1  539   0.351   1.445   0.958  0.4365  0.0094 -0.2907
+  180SOL    HW2  540   0.235   1.499   0.857  0.6896 -1.4571 -1.3748
+  181SOL     OW  541   1.370   0.007   0.942  0.3182 -0.3568 -0.3435
+  181SOL    HW1  542   1.432  -0.071   0.940  0.0645 -0.5854  0.5377
+  181SOL    HW2  543   1.282  -0.018   0.902 -0.8327 -1.4792  2.7400
+  182SOL     OW  544   0.253   0.428   0.457 -0.0183  0.3143  0.3329
+  182SOL    HW1  545   0.311   0.351   0.430 -0.1553  1.1020 -2.4236
+  182SOL    HW2  546   0.170   0.393   0.502  1.6909 -0.9043  2.6201
+  183SOL     OW  547   0.286   0.097   1.177  0.5078 -0.0262 -0.1346
+  183SOL    HW1  548   0.219   0.171   1.184 -0.0027 -0.3660 -1.2136
+  183SOL    HW2  549   0.367   0.130   1.128  1.1385  0.3882  1.1809
+  184SOL     OW  550   0.025   1.844   1.398  0.8241  0.0883 -0.4432
+  184SOL    HW1  551   0.099   1.895   1.442  1.8365 -1.9952  0.2967
+  184SOL    HW2  552  -0.012   1.776   1.461 -0.4736 -0.1561 -1.4373
+  185SOL     OW  553   0.534   0.658   1.575 -0.3340  0.3639 -0.0368
+  185SOL    HW1  554   0.574   0.664   1.667  0.3355 -1.0454 -0.2294
+  185SOL    HW2  555   0.607   0.657   1.507 -0.6335 -2.9360 -0.3589
+  186SOL     OW  556   1.418   0.775   0.820 -0.0169  1.0421 -0.8445
+  186SOL    HW1  557   1.378   0.691   0.857  0.7531  1.3106  0.6462
+  186SOL    HW2  558   1.398   0.782   0.723 -0.6095 -0.5640 -0.8452
+  187SOL     OW  559   0.222   0.944   1.345 -0.2158  0.3297 -0.7016
+  187SOL    HW1  560   0.131   0.904   1.335 -0.6758  0.9556  0.9203
+  187SOL    HW2  561   0.226   0.999   1.428  1.2918  1.2851 -1.3770
+  188SOL     OW  562   0.914   0.467   0.189  0.6525  0.6939  0.0840
+  188SOL    HW1  563   0.871   0.549   0.227 -0.0617  0.1423  0.4674
+  188SOL    HW2  564   0.873   0.447   0.100  0.4158  0.4051  0.2610
+  189SOL     OW  565   0.801   1.764   1.597  0.0175  0.4390  0.1863
+  189SOL    HW1  566   0.751   1.834   1.649  1.3774  1.6958 -0.1520
+  189SOL    HW2  567   0.872   1.724   1.655 -0.2129 -0.0604  0.1199
+  190SOL     OW  568   0.833   0.451   1.539  0.1980  0.3304  0.0083
+  190SOL    HW1  569   0.803   0.547   1.533 -0.8407  0.1465  1.8404
+  190SOL    HW2  570   0.929   0.444   1.510  0.6995  2.1522  1.1685
+  191SOL     OW  571   1.110   0.916   0.220  0.1476  0.5001 -0.4889
+  191SOL    HW1  572   1.129   0.820   0.200 -2.6997  0.4489 -3.4273
+  191SOL    HW2  573   1.019   0.923   0.262  1.1175  1.7959  1.4857
+  192SOL     OW  574   0.996   0.056   1.146 -0.0994  0.5545  0.4537
+  192SOL    HW1  575   0.972  -0.004   1.222 -0.6136  1.3158  0.8946
+  192SOL    HW2  576   0.960   0.148   1.162  1.8146  1.3433  0.4012
+  193SOL     OW  577   0.514   1.254   1.408  0.1676  0.1755 -0.1092
+  193SOL    HW1  578   0.528   1.208   1.496 -1.3291 -0.5253 -0.2132
+  193SOL    HW2  579   0.601   1.288   1.374  0.7114  0.8100  1.8430
+  194SOL     OW  580   1.424   1.837   1.808  0.0919 -0.5746 -0.2857
+  194SOL    HW1  581   1.486   1.823   1.731  0.4877  1.9227 -0.4851
+  194SOL    HW2  582   1.478   1.861   1.889 -0.4948  0.0238 -0.0653
+  195SOL     OW  583   0.658   1.239   0.620 -0.3609  0.5478 -0.5495
+  195SOL    HW1  584   0.747   1.197   0.604 -0.5919  0.8796 -2.7776
+  195SOL    HW2  585   0.604   1.180   0.680  0.7884 -0.3959 -0.4194
+  196SOL     OW  586   1.379   0.250   1.783  0.0082 -0.7042  0.3366
+  196SOL    HW1  587   1.419   0.159   1.771  2.8172  0.8867 -3.3603
+  196SOL    HW2  588   1.436   0.303   1.846 -0.5107 -0.8573  0.9364
+  197SOL     OW  589   1.406   0.936   0.182  0.4528 -0.1813  0.0754
+  197SOL    HW1  590   1.402   0.861   0.116  0.2006 -1.4207  1.4793
+  197SOL    HW2  591   1.314   0.957   0.216  0.8623 -1.2400  1.8888
+  198SOL     OW  592   0.030   0.412   1.436  0.2007 -0.0565 -0.4994
+  198SOL    HW1  593   0.098   0.476   1.400 -0.3590  1.3329  0.8709
+  198SOL    HW2  594  -0.018   0.453   1.513 -1.5666 -1.3714 -0.8498
+  199SOL     OW  595   0.013   1.493   0.579 -0.5266 -0.7272  0.0410
+  199SOL    HW1  596   0.039   1.479   0.675 -1.1788  1.6396  0.5768
+  199SOL    HW2  597  -0.078   1.455   0.563 -1.3122  0.7763  0.8986
+  200SOL     OW  598   0.446   0.239   1.024  0.0321 -0.2285  0.0174
+  200SOL    HW1  599   0.426   0.256   0.928 -0.6769  0.6990  0.3210
+  200SOL    HW2  600   0.440   0.325   1.075  1.7030 -0.4725  0.6645
+  201SOL     OW  601   0.389   0.194   0.371  0.3108 -0.2167  0.5535
+  201SOL    HW1  602   0.390   0.206   0.272 -0.3545  0.4874  0.6282
+  201SOL    HW2  603   0.331   0.115   0.394  0.0047 -0.0376  0.4087
+  202SOL     OW  604   0.672   1.424   0.815 -0.5655  0.8860 -0.1168
+  202SOL    HW1  605   0.659   1.346   0.753  1.9136 -0.9085  1.5104
+  202SOL    HW2  606   0.730   1.492   0.770 -0.6763  0.6517 -0.6213
+  203SOL     OW  607   0.088   0.919   0.941  0.4703  0.3888  0.1022
+  203SOL    HW1  608   0.118   0.832   0.980 -0.9147 -0.1690 -0.0698
+  203SOL    HW2  609  -0.006   0.938   0.969  1.1561  2.4272  1.1431
+  204SOL     OW  610   1.613   1.447   0.506 -0.2397  0.1224 -0.4911
+  204SOL    HW1  611   1.574   1.455   0.414 -0.6147 -2.1473 -0.5397
+  204SOL    HW2  612   1.539   1.443   0.573  0.0323  3.0606  0.0867
+  205SOL     OW  613   1.801   1.172   1.523 -0.1389  0.0380  0.7452
+  205SOL    HW1  614   1.813   1.262   1.566 -0.0595  0.0259  0.7478
+  205SOL    HW2  615   1.830   1.176   1.427 -1.0958  0.2748  0.4670
+  206SOL     OW  616   1.671   1.161   0.622  0.0381 -0.1968 -0.8982
+  206SOL    HW1  617   1.659   1.062   0.624  1.0081 -0.2945  0.2200
+  206SOL    HW2  618   1.665   1.194   0.528 -3.4793 -0.9138 -0.9865
+  207SOL     OW  619   0.744   0.684   1.371 -0.4972 -0.4176  0.1462
+  207SOL    HW1  620   0.819   0.647   1.316 -0.8700 -0.5741 -0.2655
+  207SOL    HW2  621   0.664   0.697   1.313 -0.0811  1.9892  0.0593
+  208SOL     OW  622   0.821   0.317   1.194  0.4536  0.4539 -0.3308
+  208SOL    HW1  623   0.766   0.361   1.123  1.4276  0.6847 -0.9606
+  208SOL    HW2  624   0.768   0.311   1.279 -0.1401  1.6828 -0.6050
+  209SOL     OW  625   1.664   1.037   1.689 -0.3971  0.4743  0.3950
+  209SOL    HW1  626   1.571   1.024   1.655 -0.4077 -0.2767  0.7076
+  209SOL    HW2  627   1.711   1.105   1.632 -0.9022  0.3384 -0.1894
+  210SOL     OW  628   1.819   0.231   0.807 -0.1924  0.5243 -0.1692
+  210SOL    HW1  629   1.852   0.144   0.844  1.0633  0.7808 -0.6607
+  210SOL    HW2  630   1.720   0.239   0.823  0.0839  0.0674  2.0047
+  211SOL     OW  631   0.979   1.242   0.144 -0.2018  0.2018 -0.0354
+  211SOL    HW1  632   0.938   1.316   0.090 -0.6232 -0.6929 -0.9633
+  211SOL    HW2  633   0.946   1.247   0.238 -0.1197  1.2714 -0.0561
+  212SOL     OW  634   0.778   0.948   0.748  0.5845  0.0149 -0.7815
+  212SOL    HW1  635   0.818   1.006   0.676 -0.1841  1.1423 -0.3163
+  212SOL    HW2  636   0.695   0.991   0.783  1.4375 -0.0808  1.4255
+  213SOL     OW  637   1.814   1.673   1.613 -0.0991  0.5855  0.0909
+  213SOL    HW1  638   1.826   1.683   1.712  0.1001 -0.7483  0.2122
+  213SOL    HW2  639   1.873   1.599   1.580 -0.2204  0.9765 -1.0148
+  214SOL     OW  640   0.068   1.175   1.260  0.2612  0.5460  0.5693
+  214SOL    HW1  641   0.147   1.235   1.273  0.1725  0.8319 -0.1693
+  214SOL    HW2  642   0.100   1.081   1.245  0.4518  0.6382  0.3995
+  215SOL     OW  643   1.089   0.245   0.891 -0.1119  0.5785  0.4751
+  215SOL    HW1  644   0.994   0.267   0.866 -0.3021 -0.0338  0.6459
+  215SOL    HW2  645   1.099   0.146   0.898  0.6144  0.6299  0.1871
+  216SOL     OW  646   1.135   1.550   0.658  0.1441  0.6409 -0.1721
+  216SOL    HW1  647   1.078   1.522   0.736  0.3615  1.9482  0.4795
+  216SOL    HW2  648   1.131   1.480   0.587  0.5499 -0.9515  1.3195
+   1.86060   1.86060   1.86060
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/water.top b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/water.top
new file mode 100644
index 00000000..132cf50f
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/water.top
@@ -0,0 +1,16 @@
+;
+;
+;     Topology file for spce water
+;
+;
+;
+#include "oplsaa.ff/forcefield.itp"
+
+#include "oplsaa.ff/spce.itp"
+
+[ system ]
+spce water
+
+[ molecules ]
+SOL 216
+
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/water.tpr b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/water.tpr
new file mode 100644
index 00000000..74cdc03b
Binary files /dev/null and b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/water.tpr differ
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/water.trr b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/water.trr
new file mode 100644
index 00000000..0a45d29c
Binary files /dev/null and b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/water.trr differ
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/commands.sh b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/commands.sh
new file mode 100755
index 00000000..2e31bc08
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/commands.sh
@@ -0,0 +1,3 @@
+gmx grompp -f water.298.mdp -c water.confout.gro -p water.top -o water.tpr
+
+gmx mdrun -s water.tpr -o water.trr
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/confout.gro b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/confout.gro
new file mode 100644
index 00000000..7389fd5d
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/confout.gro
@@ -0,0 +1,651 @@
+spce water
+  648
+    1SOL     OW    1   0.427   0.088   1.634  0.0798  0.6251 -0.3197
+    1SOL    HW1    2   0.351   0.152   1.636 -0.7154 -0.3156  0.2598
+    1SOL    HW2    3   0.395  -0.000   1.599  1.0654  0.4170 -0.7312
+    2SOL     OW    4   0.365   0.989   0.648  0.2274 -0.9312 -0.3081
+    2SOL    HW1    5   0.376   0.912   0.585 -0.7194 -1.6604  0.3933
+    2SOL    HW2    6   0.274   1.029   0.636 -0.0767 -1.2794  0.8160
+    3SOL     OW    7   1.293   1.628   1.681  0.0957  0.2473 -0.5794
+    3SOL    HW1    8   1.334   1.698   1.741  0.8081 -0.3745 -0.3390
+    3SOL    HW2    9   1.364   1.565   1.650 -0.4448 -0.0000 -1.3067
+    4SOL     OW   10   0.922   1.027   1.587 -0.3808 -0.1014  0.3892
+    4SOL    HW1   11   0.949   1.121   1.566  0.9941 -0.5016  0.3561
+    4SOL    HW2   12   0.938   1.009   1.684 -0.3768 -0.3928  0.3354
+    5SOL     OW   13   0.870   1.326   0.395 -0.6481  0.2651  0.0675
+    5SOL    HW1   14   0.954   1.366   0.434 -0.8065 -1.2117  1.9781
+    5SOL    HW2   15   0.792   1.382   0.421 -0.4609  0.7081 -0.3073
+    6SOL     OW   16   0.300   0.862   0.125 -0.1236 -0.5479  0.6540
+    6SOL    HW1   17   0.251   0.909   0.051 -1.0810  1.0527  2.2739
+    6SOL    HW2   18   0.301   0.920   0.206  1.7731 -1.8814  1.6162
+    7SOL     OW   19   1.513   1.574   0.936  0.3842 -0.4420 -0.5030
+    7SOL    HW1   20   1.574   1.494   0.938 -0.2263 -0.8989  0.7853
+    7SOL    HW2   21   1.442   1.562   1.006 -0.6014  0.5387 -1.3389
+    8SOL     OW   22   1.705   1.514   1.173 -0.1702 -0.3614 -0.3611
+    8SOL    HW1   23   1.787   1.568   1.154  0.2614 -1.0351 -0.4494
+    8SOL    HW2   24   1.625   1.574   1.176  0.3729  0.3447  0.0718
+    9SOL     OW   25   1.346   0.399   0.373 -0.2208 -0.0453 -0.6574
+    9SOL    HW1   26   1.269   0.405   0.437  0.9610  0.9068  0.7214
+    9SOL    HW2   27   1.330   0.324   0.309 -1.3321 -1.1942  0.9220
+   10SOL     OW   28   1.416   0.982   1.612 -0.4650 -0.1622 -0.9716
+   10SOL    HW1   29   1.364   0.896   1.616  0.1011 -0.4798 -0.4023
+   10SOL    HW2   30   1.380   1.039   1.538 -2.3794  0.1173  0.1450
+   11SOL     OW   31   0.580   1.437   1.073 -0.2634 -0.1719 -0.3125
+   11SOL    HW1   32   0.642   1.501   1.117  0.1266  1.7442 -3.4466
+   11SOL    HW2   33   0.587   1.447   0.974 -1.6002 -3.7856 -0.8664
+   12SOL     OW   34   0.427   0.542   0.668  0.3570  0.7263  0.0563
+   12SOL    HW1   35   0.376   0.513   0.587 -0.4493  2.2745  0.0104
+   12SOL    HW2   36   0.375   0.611   0.719  0.8251 -0.2655  1.9426
+   13SOL     OW   37   1.495   0.945   1.174 -1.1488 -0.4867  0.1959
+   13SOL    HW1   38   1.551   0.866   1.152 -1.0445 -0.6151  0.9262
+   13SOL    HW2   39   1.466   0.990   1.089  2.7582  1.4855 -0.2368
+   14SOL     OW   40   1.416   1.196   0.728 -0.3796 -0.4794  0.0428
+   14SOL    HW1   41   1.405   1.294   0.713  0.6085 -0.0873  1.8079
+   14SOL    HW2   42   1.484   1.159   0.665  1.4628  0.5559  1.3969
+   15SOL     OW   43   0.620   0.002   0.834  0.7178 -0.2983 -0.1199
+   15SOL    HW1   44   0.575  -0.006   0.923  1.9411  0.6663  0.6031
+   15SOL    HW2   45   0.570   0.067   0.777  1.3496  0.9877  0.7814
+   16SOL     OW   46   1.846   0.346   0.269 -0.1832 -0.3909  0.0197
+   16SOL    HW1   47   1.759   0.390   0.292 -0.9077 -1.0912 -1.3155
+   16SOL    HW2   48   1.883   0.302   0.351 -1.7788 -1.2543  0.3073
+   17SOL     OW   49   0.692   0.116   1.700 -0.6605 -0.4036  0.1050
+   17SOL    HW1   50   0.692   0.127   1.799 -0.2191  3.9210 -0.2895
+   17SOL    HW2   51   0.598   0.117   1.666 -0.7338 -0.1546  0.3150
+   18SOL     OW   52   0.456   1.027   1.253  0.0478  0.5019 -0.3706
+   18SOL    HW1   53   0.482   1.102   1.313 -1.2523  0.8000 -0.1722
+   18SOL    HW2   54   0.374   0.981   1.288 -1.0700  1.0368 -2.1759
+   19SOL     OW   55   1.527   1.387   1.709  0.4991  0.8594  0.3685
+   19SOL    HW1   56   1.604   1.420   1.765  0.7981  0.5213  0.1557
+   19SOL    HW2   57   1.502   1.295   1.739 -0.1853  1.1838  0.8070
+   20SOL     OW   58   1.005   0.849   1.020  0.1304 -0.5491 -0.6984
+   20SOL    HW1   59   0.982   0.763   1.064 -3.2011  0.9908  0.7663
+   20SOL    HW2   60   0.996   0.841   0.921  0.5743 -2.0797 -0.6136
+   21SOL     OW   61   0.847   0.985   0.318 -0.3275  0.1367 -0.1526
+   21SOL    HW1   62   0.779   1.048   0.279  0.3971  0.1331 -1.4309
+   21SOL    HW2   63   0.829   0.974   0.416  0.2348  3.2339  0.3455
+   22SOL     OW   64   1.736   1.128   0.100 -0.0293  0.2335  0.2091
+   22SOL    HW1   65   1.733   1.057   0.170 -0.5328  0.5273  0.4863
+   22SOL    HW2   66   1.707   1.090   0.012  0.1225 -0.0120  0.2652
+   23SOL     OW   67   1.674   0.501   0.732  0.2403 -0.2350 -0.5418
+   23SOL    HW1   68   1.651   0.437   0.659 -0.9295 -1.0168  0.4735
+   23SOL    HW2   69   1.756   0.553   0.707  1.4049 -2.3475 -1.2702
+   24SOL     OW   70   1.556   1.731   1.574  0.1155  0.8419 -0.3686
+   24SOL    HW1   71   1.655   1.717   1.580 -0.2880 -2.2137 -0.2410
+   24SOL    HW2   72   1.514   1.654   1.526 -1.9663  3.2561 -2.6061
+   25SOL     OW   73   0.253   1.336   1.345 -0.2486 -0.5643 -0.0230
+   25SOL    HW1   74   0.331   1.298   1.395  0.3861  0.0393 -0.5418
+   25SOL    HW2   75   0.283   1.417   1.293 -1.5380  0.5971  0.9899
+   26SOL     OW   76   1.446   1.139   0.410  0.1250  0.0937  0.0640
+   26SOL    HW1   77   1.392   1.177   0.335 -0.5262 -0.1962  0.3857
+   26SOL    HW2   78   1.479   1.048   0.385  2.3533  1.1687 -1.0263
+   27SOL     OW   79   1.225   1.804   0.578  0.0688 -0.4593 -0.5396
+   27SOL    HW1   80   1.159   1.878   0.589  0.4845 -0.0547 -0.7712
+   27SOL    HW2   81   1.184   1.718   0.611 -0.4017 -0.1280 -0.2481
+   28SOL     OW   82   1.697   1.262   1.165  0.1582 -0.3129 -0.5003
+   28SOL    HW1   83   1.786   1.224   1.190 -0.7010 -2.0582 -0.0290
+   28SOL    HW2   84   1.701   1.361   1.170  2.1539 -0.3515 -0.7403
+   29SOL     OW   85   0.580   0.785   1.159  0.1575  0.1961  0.7845
+   29SOL    HW1   86   0.605   0.804   1.064 -2.4371  0.1560  0.0716
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+   30SOL     OW   88   0.189   1.181   0.903  0.2586 -0.0411 -0.7294
+   30SOL    HW1   89   0.275   1.191   0.953  0.5449  0.2859 -1.2784
+   30SOL    HW2   90   0.159   1.086   0.908  1.0077 -0.3038 -1.1132
+   31SOL     OW   91   0.072   1.404   0.835 -0.1591 -0.0092 -0.8063
+   31SOL    HW1   92   0.112   1.314   0.850  1.9448  1.4038  2.7823
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+   32SOL     OW   94   0.994   1.652   1.766  0.2710 -0.4048  0.0227
+   32SOL    HW1   95   1.051   1.606   1.697 -0.1964 -0.6063 -0.2282
+   32SOL    HW2   96   1.044   1.730   1.803  0.5525 -0.3398 -0.4881
+   33SOL     OW   97   1.853   0.024   0.098 -0.2786  0.1725 -0.1027
+   33SOL    HW1   98   1.765   0.073   0.098 -0.7648 -0.6844 -0.7419
+   33SOL    HW2   99   1.836  -0.074   0.098  0.6978 -0.0018  0.7418
+   34SOL     OW  100   1.170   1.086   0.680  0.0967 -0.0074  0.1690
+   34SOL    HW1  101   1.115   1.121   0.756  0.5384 -1.2931  1.1118
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+   35SOL     OW  103   0.159   0.674   1.029 -0.0868 -0.3880  0.3683
+   35SOL    HW1  104   0.099   0.599   1.000  0.1031 -0.3573 -0.1032
+   35SOL    HW2  105   0.175   0.667   1.128  0.9421 -1.7026  0.1306
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+   36SOL    HW1  107   1.517   0.136   0.851  2.8014  0.2163 -0.3604
+   36SOL    HW2  108   1.467   0.289   0.824  0.4012 -0.9132 -2.4731
+   37SOL     OW  109   0.606   1.535   1.647  0.0814  0.2274 -0.0987
+   37SOL    HW1  110   0.511   1.559   1.665  0.6815  1.7384  1.2233
+   37SOL    HW2  111   0.658   1.619   1.630  1.4181 -0.4962  0.3823
+   38SOL     OW  112   0.165   0.204   1.527  0.0532 -0.3653  0.3448
+   38SOL    HW1  113   0.107   0.272   1.482  1.6641  0.4663 -0.5050
+   38SOL    HW2  114   0.143   0.200   1.625 -1.3656 -0.0031  0.0429
+   39SOL     OW  115   1.009   0.126   0.568  0.7013  0.1064 -0.0101
+   39SOL    HW1  116   0.948   0.174   0.631  0.7849 -0.2215  0.3232
+   39SOL    HW2  117   0.955   0.065   0.510  0.3932  1.8385 -1.5886
+   40SOL     OW  118   1.113   1.270   1.544 -0.4071 -0.3080  0.5420
+   40SOL    HW1  119   1.181   1.280   1.616 -0.6115 -1.1259  0.8569
+   40SOL    HW2  120   1.149   1.211   1.471 -0.5408 -0.2335  0.4154
+   41SOL     OW  121   1.840   0.850   1.757  0.0726  0.1796  0.1583
+   41SOL    HW1  122   1.772   0.922   1.743  0.6608  0.9010  0.8967
+   41SOL    HW2  123   1.932   0.890   1.750  0.4280 -0.8657 -1.2782
+   42SOL     OW  124   1.205   0.990   1.178 -0.1755 -0.4882 -0.4216
+   42SOL    HW1  125   1.134   0.928   1.142 -1.4358  1.1315 -0.7894
+   42SOL    HW2  126   1.267   1.014   1.104 -0.6597 -0.0048 -0.6740
+   43SOL     OW  127   1.124   0.665   0.133  0.0693  0.2116 -0.2237
+   43SOL    HW1  128   1.071   0.639   0.052  0.5326 -1.9331  0.1389
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+   44SOL     OW  130   0.534   0.703   0.186 -0.3692  0.0334  0.2121
+   44SOL    HW1  131   0.448   0.751   0.167 -1.0261 -1.5252 -0.8183
+   44SOL    HW2  132   0.590   0.702   0.104 -1.2373 -2.6915 -0.4165
+   45SOL     OW  133   1.027   1.549   0.892 -0.2332  0.4727  0.1197
+   45SOL    HW1  134   0.967   1.483   0.937  0.9939 -0.8334 -0.1322
+   45SOL    HW2  135   1.115   1.552   0.940  0.0529  1.2276 -0.4407
+   46SOL     OW  136   1.330   1.741   1.237 -0.0905  0.1048 -0.1368
+   46SOL    HW1  137   1.317   1.834   1.202 -0.3952  0.6186  1.2918
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+   47SOL     OW  139   0.996   0.758   1.530 -0.3078 -0.5684 -0.5413
+   47SOL    HW1  140   0.969   0.855   1.524  0.2510 -0.4219 -0.7274
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+   48SOL     OW  142   1.023   1.828   0.220  0.2222  0.0877  0.2419
+   48SOL    HW1  143   0.984   1.912   0.258 -0.0276 -0.0176  0.2164
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+   49SOL    HW1  146   1.447   0.143   1.329  0.0376  0.2693  0.0692
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+   50SOL    HW1  149   0.995   1.054   0.963  0.2107  1.4884  2.2475
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+   51SOL     OW  151   0.711   0.119   0.415  0.2429 -0.4813  0.1306
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+   52SOL    HW1  155   1.355   1.524   0.258 -2.0744 -0.5693 -0.7570
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+   55SOL    HW1  164   1.416   0.433   1.401 -0.3636 -0.2431  0.4509
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+   59SOL    HW1  176   0.649   0.717   0.337  0.9613  0.4181 -1.0650
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+   60SOL    HW1  179   1.353   0.710   1.760  0.0619  1.6924  0.1888
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+   94SOL    HW1  281   1.302   0.891   0.521 -0.4314 -1.3675 -0.9690
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+   95SOL    HW1  284   1.158   1.178   0.190 -0.4475  0.0598  2.0590
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+   96SOL    HW1  287   0.892   1.314   1.081  0.4806 -1.3422 -0.9582
+   96SOL    HW2  288   0.790   1.353   0.960  0.2294  1.5204  0.1582
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+   97SOL    HW1  290   0.545   1.102   0.252 -0.0698  0.2070  2.4896
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+   98SOL    HW1  293   1.305   1.679   0.415  1.5039  0.8053 -0.7520
+   98SOL    HW2  294   1.170   1.661   0.325  0.1128  1.2410  1.2236
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+   99SOL    HW1  296   1.073   1.737   0.865 -0.4857 -0.9265  1.0713
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+  100SOL    HW1  299   0.713  -0.016   1.438  0.7045  0.9404  1.1034
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+  101SOL    HW1  302   0.593   1.393   1.785  0.1651  0.8441  0.4500
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+  109SOL    HW1  326   0.987   0.666   1.701  1.2277 -1.5562 -0.4682
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+  112SOL    HW1  335   0.007   0.150   1.316 -3.3427 -0.4652 -0.3823
+  112SOL    HW2  336   0.002   0.313   1.312 -0.0101 -0.3089  0.6303
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+  113SOL    HW1  338   0.440   0.504   0.134  0.6503 -0.6124  0.5470
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+  115SOL    HW1  344   0.294   1.727   0.681 -0.0960  0.9258  0.1852
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+  116SOL    HW1  347   0.150   1.388   1.662  2.9123  1.8502  0.1114
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+  119SOL    HW1  356   0.590   1.751   0.179  0.0528 -0.3537 -1.5889
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diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/ener.edr b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/ener.edr
new file mode 100644
index 00000000..3cf2bc1e
Binary files /dev/null and b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/ener.edr differ
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/md.log b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/md.log
new file mode 100644
index 00000000..dc0501ff
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/md.log
@@ -0,0 +1,500 @@
+Log file opened on Wed Jan  3 16:28:55 2024
+Host: FAIRmat-AreaC2-Rudzinski  pid: 472911  rank ID: 0  number of ranks:  1
+                      :-) GROMACS - gmx mdrun, 2018.6 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar    Aldert van Buuren   Rudi van Drunen     Anton Feenstra  
+  Gerrit Groenhof    Aleksei Iupinov   Christoph Junghans   Anca Hamuraru   
+ Vincent Hindriksen Dimitrios Karkoulis    Peter Kasson        Jiri Kraus    
+  Carsten Kutzner      Per Larsson      Justin A. Lemkul    Viveca Lindahl  
+  Magnus Lundborg   Pieter Meulenhoff    Erik Marklund      Teemu Murtola   
+    Szilard Pall       Sander Pronk      Roland Schulz     Alexey Shvetsov  
+   Michael Shirts     Alfons Sijbers     Peter Tieleman    Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2017, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx mdrun, version 2018.6
+Executable:   /home/jfrudzinski/miniconda3/envs/martignac_2/bin/gmx
+Data prefix:  /home/jfrudzinski/miniconda3/envs/martignac_2
+Working dir:  /home/jfrudzinski/work/DEV_Examples/GRO_DEV/MD_Overview/Water/water_AA_ENUM_tests/integrator-md/thermostat-vrescale
+Command line:
+  gmx mdrun -s water.tpr -o water.trr
+
+GROMACS version:    2018.6
+Precision:          single
+Memory model:       64 bit
+MPI library:        thread_mpi
+OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
+GPU support:        OpenCL
+SIMD instructions:  SSE2
+FFT library:        fftw-3.3.8-sse2-avx
+RDTSCP usage:       disabled
+TNG support:        enabled
+Hwloc support:      hwloc-1.11.9
+Tracing support:    disabled
+Built on:           2019-05-12 20:18:02
+Built by:           root@default-0e84dd72-7298-44a4-a670-e10728e370dd [CMAKE]
+Build OS/arch:      Linux 4.4.0-96-generic x86_64
+Build CPU vendor:   Unknown
+Build CPU brand:    Unknown
+Build CPU family:   0   Model: 0   Stepping: 0
+Build CPU features: Unknown
+C compiler:         /opt/conda/conda-bld/gromacs_1557692095347/_build_env/bin/x86_64-conda_cos6-linux-gnu-cc GNU 7.3.0
+C compiler flags:    -msse2   -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -I/home/jfrudzinski/miniconda3/envs/martignac_2/include -fdebug-prefix-map=/opt/conda/conda-bld/gromacs_1557692095347/work=/usr/local/src/conda/gromacs-2018.6 -fdebug-prefix-map=/home/jfrudzinski/miniconda3/envs/martignac_2=/usr/local/src/conda-prefix  -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
+C++ compiler:       /opt/conda/conda-bld/gromacs_1557692095347/_build_env/bin/x86_64-conda_cos6-linux-gnu-c++ GNU 7.3.0
+C++ compiler flags:  -msse2   -fvisibility-inlines-hidden -std=c++17 -fmessage-length=0 -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -I/home/jfrudzinski/miniconda3/envs/martignac_2/include -fdebug-prefix-map=/opt/conda/conda-bld/gromacs_1557692095347/work=/usr/local/src/conda/gromacs-2018.6 -fdebug-prefix-map=/home/jfrudzinski/miniconda3/envs/martignac_2=/usr/local/src/conda-prefix -std=c++11   -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
+OpenCL include dir: /home/jfrudzinski/miniconda3/envs/martignac_2/include
+OpenCL library:     /home/jfrudzinski/miniconda3/envs/martignac_2/lib/libOpenCL.so
+OpenCL version:     2.0
+
+NOTE: Detection of GPUs failed. The API reported:
+            GROMACS cannot run tasks on a GPU.
+
+Running on 1 node with total 4 cores, 8 logical cores, 0 compatible GPUs
+Hardware detected:
+  CPU info:
+    Vendor: Intel
+    Brand:  11th Gen Intel(R) Core(TM) i7-1185G7 @ 3.00GHz
+    Family: 6   Model: 140   Stepping: 1
+    Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
+    Number of AVX-512 FMA units: Cannot run AVX-512 detection - assuming 2
+  Hardware topology: Full, with devices
+    Sockets, cores, and logical processors:
+      Socket  0: [   0   4] [   1   5] [   2   6] [   3   7]
+    Numa nodes:
+      Node  0 (16138244096 bytes mem):   0   1   2   3   4   5   6   7
+      Latency:
+               0
+         0  1.00
+    Caches:
+      L1: 49152 bytes, linesize 64 bytes, assoc. 12, shared 2 ways
+      L2: 1310720 bytes, linesize 64 bytes, assoc. 20, shared 2 ways
+      L3: 12582912 bytes, linesize 64 bytes, assoc. 12, shared 8 ways
+    PCI devices:
+      0000:00:02.0  Id: 8086:9a49  Class: 0x0300  Numa: 0
+      0000:00:0e.0  Id: 8086:9a0b  Class: 0x0104  Numa: 0
+      0000:00:14.3  Id: 8086:a0f0  Class: 0x0280  Numa: 0
+      0000:00:1f.6  Id: 8086:15fb  Class: 0x0200  Numa: 0
+
+Highest SIMD level requested by all nodes in run: AVX_512
+SIMD instructions selected at compile time:       SSE2
+This program was compiled for different hardware than you are running on,
+which could influence performance.
+
+The current CPU can measure timings more accurately than the code in
+gmx mdrun was configured to use. This might affect your simulation
+speed as accurate timings are needed for load-balancing.
+Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
+Lindahl
+GROMACS: High performance molecular simulations through multi-level
+parallelism from laptops to supercomputers
+SoftwareX 1 (2015) pp. 19-25
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
+Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
+GROMACS
+In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
+Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
+GROMACS 4.5: a high-throughput and highly parallel open source molecular
+simulation toolkit
+Bioinformatics 29 (2013) pp. 845-54
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
+GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
+molecular simulation
+J. Chem. Theory Comput. 4 (2008) pp. 435-447
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
+Berendsen
+GROMACS: Fast, Flexible and Free
+J. Comp. Chem. 26 (2005) pp. 1701-1719
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+E. Lindahl and B. Hess and D. van der Spoel
+GROMACS 3.0: A package for molecular simulation and trajectory analysis
+J. Mol. Mod. 7 (2001) pp. 306-317
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+H. J. C. Berendsen, D. van der Spoel and R. van Drunen
+GROMACS: A message-passing parallel molecular dynamics implementation
+Comp. Phys. Comm. 91 (1995) pp. 43-56
+-------- -------- --- Thank You --- -------- --------
+
+Input Parameters:
+   integrator                     = md
+   tinit                          = 0
+   dt                             = 0.001
+   nsteps                         = 1
+   init-step                      = 0
+   simulation-part                = 1
+   comm-mode                      = Linear
+   nstcomm                        = 1
+   bd-fric                        = 0
+   ld-seed                        = -1278295868
+   emtol                          = 10
+   emstep                         = 0.01
+   niter                          = 20
+   fcstep                         = 0
+   nstcgsteep                     = 1000
+   nbfgscorr                      = 10
+   rtpi                           = 0.05
+   nstxout                        = 1
+   nstvout                        = 1
+   nstfout                        = 1
+   nstlog                         = 1
+   nstcalcenergy                  = 1
+   nstenergy                      = 1
+   nstxout-compressed             = 0
+   compressed-x-precision         = 1000
+   cutoff-scheme                  = Verlet
+   nstlist                        = 1
+   ns-type                        = Grid
+   pbc                            = xyz
+   periodic-molecules             = false
+   verlet-buffer-tolerance        = 0.005
+   rlist                          = 0.9
+   coulombtype                    = PME
+   coulomb-modifier               = Potential-shift
+   rcoulomb-switch                = 0
+   rcoulomb                       = 0.9
+   epsilon-r                      = 1
+   epsilon-rf                     = inf
+   vdw-type                       = Cut-off
+   vdw-modifier                   = Potential-shift
+   rvdw-switch                    = 0
+   rvdw                           = 0.9
+   DispCorr                       = EnerPres
+   table-extension                = 1
+   fourierspacing                 = 0.08
+   fourier-nx                     = 24
+   fourier-ny                     = 24
+   fourier-nz                     = 24
+   pme-order                      = 6
+   ewald-rtol                     = 1e-06
+   ewald-rtol-lj                  = 0.001
+   lj-pme-comb-rule               = Geometric
+   ewald-geometry                 = 0
+   epsilon-surface                = 0
+   implicit-solvent               = No
+   gb-algorithm                   = Still
+   nstgbradii                     = 1
+   rgbradii                       = 1
+   gb-epsilon-solvent             = 80
+   gb-saltconc                    = 0
+   gb-obc-alpha                   = 1
+   gb-obc-beta                    = 0.8
+   gb-obc-gamma                   = 4.85
+   gb-dielectric-offset           = 0.009
+   sa-algorithm                   = Ace-approximation
+   sa-surface-tension             = 2.05016
+   tcoupl                         = V-rescale
+   nsttcouple                     = 1
+   nh-chain-length                = 0
+   print-nose-hoover-chain-variables = false
+   pcoupl                         = No
+   pcoupltype                     = Isotropic
+   nstpcouple                     = -1
+   tau-p                          = 5
+   compressibility (3x3):
+      compressibility[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      compressibility[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+   ref-p (3x3):
+      ref-p[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      ref-p[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+   refcoord-scaling               = No
+   posres-com (3):
+      posres-com[0]= 0.00000e+00
+      posres-com[1]= 0.00000e+00
+      posres-com[2]= 0.00000e+00
+   posres-comB (3):
+      posres-comB[0]= 0.00000e+00
+      posres-comB[1]= 0.00000e+00
+      posres-comB[2]= 0.00000e+00
+   QMMM                           = false
+   QMconstraints                  = 0
+   QMMMscheme                     = 0
+   MMChargeScaleFactor            = 1
+qm-opts:
+   ngQM                           = 0
+   constraint-algorithm           = Lincs
+   continuation                   = false
+   Shake-SOR                      = false
+   shake-tol                      = 0.0001
+   lincs-order                    = 4
+   lincs-iter                     = 1
+   lincs-warnangle                = 30
+   nwall                          = 0
+   wall-type                      = 9-3
+   wall-r-linpot                  = -1
+   wall-atomtype[0]               = -1
+   wall-atomtype[1]               = -1
+   wall-density[0]                = 0
+   wall-density[1]                = 0
+   wall-ewald-zfac                = 3
+   pull                           = false
+   awh                            = false
+   rotation                       = false
+   interactiveMD                  = false
+   disre                          = No
+   disre-weighting                = Conservative
+   disre-mixed                    = false
+   dr-fc                          = 1000
+   dr-tau                         = 0
+   nstdisreout                    = 100
+   orire-fc                       = 0
+   orire-tau                      = 0
+   nstorireout                    = 100
+   free-energy                    = no
+   cos-acceleration               = 0
+   deform (3x3):
+      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+   simulated-tempering            = false
+   swapcoords                     = no
+   userint1                       = 0
+   userint2                       = 0
+   userint3                       = 0
+   userint4                       = 0
+   userreal1                      = 0
+   userreal2                      = 0
+   userreal3                      = 0
+   userreal4                      = 0
+   applied-forces:
+     electric-field:
+       x:
+         E0                       = 0
+         omega                    = 0
+         t0                       = 0
+         sigma                    = 0
+       y:
+         E0                       = 0
+         omega                    = 0
+         t0                       = 0
+         sigma                    = 0
+       z:
+         E0                       = 0
+         omega                    = 0
+         t0                       = 0
+         sigma                    = 0
+grpopts:
+   nrdf:        1293
+   ref-t:         298
+   tau-t:         0.5
+annealing:          No
+annealing-npoints:           0
+   acc:	           0           0           0
+   nfreeze:           N           N           N
+   energygrp-flags[  0]: 0
+
+
+Using 1 MPI thread
+Using 8 OpenMP threads 
+
+Pinning threads with an auto-selected logical core stride of 1
+System total charge: 0.000
+Will do PME sum in reciprocal space for electrostatic interactions.
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
+A smooth particle mesh Ewald method
+J. Chem. Phys. 103 (1995) pp. 8577-8592
+-------- -------- --- Thank You --- -------- --------
+
+Using a Gaussian width (1/beta) of 0.260197 nm for Ewald
+Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-06
+Initialized non-bonded Ewald correction tables, spacing: 8.41e-04 size: 1071
+
+Long Range LJ corr.: <C6> 2.9078e-04
+Generated table with 950 data points for Ewald.
+Tabscale = 500 points/nm
+Generated table with 950 data points for LJ6.
+Tabscale = 500 points/nm
+Generated table with 950 data points for LJ12.
+Tabscale = 500 points/nm
+
+Using SIMD 4x4 nonbonded short-range kernels
+
+Using a 4x4 pair-list setup:
+  updated every 1 steps, buffer 0.000 nm, rlist 0.900 nm
+At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
+  updated every 1 steps, buffer 0.000 nm, rlist 0.900 nm
+
+Using geometric Lennard-Jones combination rule
+
+Removing pbc first time
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+S. Miyamoto and P. A. Kollman
+SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
+Water Models
+J. Comp. Chem. 13 (1992) pp. 952-962
+-------- -------- --- Thank You --- -------- --------
+
+
+Intra-simulation communication will occur every 1 steps.
+Center of mass motion removal mode is Linear
+We have the following groups for center of mass motion removal:
+  0:  rest
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+G. Bussi, D. Donadio and M. Parrinello
+Canonical sampling through velocity rescaling
+J. Chem. Phys. 126 (2007) pp. 014101
+-------- -------- --- Thank You --- -------- --------
+
+There are: 648 Atoms
+
+Constraining the starting coordinates (step 0)
+
+Constraining the coordinates at t0-dt (step 0)
+RMS relative constraint deviation after constraining: 0.00e+00
+Initial temperature: 303.778 K
+
+Started mdrun on rank 0 Wed Jan  3 16:28:56 2024
+           Step           Time
+              0        0.00000
+
+   Energies (kJ/mol)
+        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.      Potential
+    1.98181e+03   -1.08747e+02   -1.21912e+04    1.28385e+02   -1.01898e+04
+    Kinetic En.   Total Energy  Conserved En.    Temperature Pres. DC (bar)
+    1.63107e+03   -8.55869e+03   -8.55632e+03    3.03438e+02   -2.80811e+02
+ Pressure (bar)
+   -4.80332e+02
+
+           Step           Time
+              1        0.00100
+
+Writing checkpoint, step 1 at Wed Jan  3 16:28:56 2024
+
+
+   Energies (kJ/mol)
+        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.      Potential
+    1.97589e+03   -1.08747e+02   -1.21828e+04    1.28144e+02   -1.01875e+04
+    Kinetic En.   Total Energy  Conserved En.    Temperature Pres. DC (bar)
+    1.62706e+03   -8.56049e+03   -8.55690e+03    3.02691e+02   -2.80811e+02
+ Pressure (bar)
+   -5.27071e+02
+
+	<======  ###############  ==>
+	<====  A V E R A G E S  ====>
+	<==  ###############  ======>
+
+	Statistics over 2 steps using 2 frames
+
+   Energies (kJ/mol)
+        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.      Potential
+    1.97885e+03   -1.08747e+02   -1.21870e+04    1.28265e+02   -1.01887e+04
+    Kinetic En.   Total Energy  Conserved En.    Temperature Pres. DC (bar)
+    1.62906e+03   -8.55959e+03   -8.55661e+03    3.03065e+02   -2.80811e+02
+ Pressure (bar)
+   -5.03701e+02
+
+   Total Virial (kJ/mol)
+    6.68027e+02    1.09404e+02    1.76408e+02
+    1.09855e+02    5.40926e+02   -2.23449e+01
+    1.76941e+02   -2.25064e+01    7.13182e+02
+
+   Pressure (bar)
+   -8.03212e+02   -4.57444e+02   -9.62101e+02
+   -4.59767e+02    2.19365e+02    6.04812e+01
+   -9.64854e+02    6.13141e+01   -9.27258e+02
+
+
+	M E G A - F L O P S   A C C O U N T I N G
+
+ NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
+ RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
+ W3=SPC/TIP3p  W4=TIP4p (single or pairs)
+ V&F=Potential and force  V=Potential only  F=Force only
+
+ Computing:                               M-Number         M-Flops  % Flops
+-----------------------------------------------------------------------------
+ Pair Search distance check               0.306406           2.758     8.6
+ NxN QSTab Elec. + LJ [V&F]               0.207760          12.258    38.2
+ NxN QSTab Elec. [V&F]                    0.198560           8.141    25.3
+ Calc Weights                             0.003888           0.140     0.4
+ Spread Q Bspline                         0.279936           0.560     1.7
+ Gather F Bspline                         0.279936           1.680     5.2
+ 3D-FFT                                   0.760588           6.085    18.9
+ Solve PME                                0.001152           0.074     0.2
+ Shift-X                                  0.001296           0.008     0.0
+ Virial                                   0.001386           0.025     0.1
+ Stop-CM                                  0.001944           0.019     0.1
+ Calc-Ekin                                0.001944           0.052     0.2
+ Constraint-V                             0.001944           0.016     0.0
+ Constraint-Vir                           0.001296           0.031     0.1
+ Settle                                   0.000864           0.279     0.9
+-----------------------------------------------------------------------------
+ Total                                                      32.125   100.0
+-----------------------------------------------------------------------------
+
+
+     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G
+
+On 1 MPI rank, each using 8 OpenMP threads
+
+ Computing:          Num   Num      Call    Wall time         Giga-Cycles
+                     Ranks Threads  Count      (s)         total sum    %
+-----------------------------------------------------------------------------
+ Neighbor search        1    8          2       0.001          0.012   3.4
+ Force                  1    8          2       0.000          0.005   1.3
+ PME mesh               1    8          2       0.000          0.005   1.5
+ NB X/F buffer ops.     1    8          2       0.000          0.000   0.0
+ Write traj.            1    8          2       0.015          0.214  61.9
+ Update                 1    8          2       0.006          0.090  26.0
+ Constraints            1    8          2       0.000          0.000   0.1
+ Rest                                           0.001          0.020   5.8
+-----------------------------------------------------------------------------
+ Total                                          0.024          0.345 100.0
+-----------------------------------------------------------------------------
+ Breakdown of PME mesh computation
+-----------------------------------------------------------------------------
+ PME spread             1    8          2       0.000          0.002   0.6
+ PME gather             1    8          2       0.000          0.002   0.4
+ PME 3D-FFT             1    8          4       0.000          0.001   0.4
+ PME solve Elec         1    8          2       0.000          0.000   0.1
+-----------------------------------------------------------------------------
+
+               Core t (s)   Wall t (s)        (%)
+       Time:        0.191        0.024      800.0
+                 (ns/day)    (hour/ns)
+Performance:        7.236        3.317
+Finished mdrun on rank 0 Wed Jan  3 16:28:56 2024
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/mdout.mdp b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/mdout.mdp
new file mode 100644
index 00000000..e3830c1a
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/mdout.mdp
@@ -0,0 +1,353 @@
+;
+;	File 'mdout.mdp' was generated
+;	By user: jfrudzinski (1000)
+;	On host: FAIRmat-AreaC2-Rudzinski
+;	At date: Wed Jan  3 16:28:55 2024
+;
+;	Created by:
+;	                     :-) GROMACS - gmx grompp, 2018.6 (-:
+;	
+;	Executable:   /home/jfrudzinski/miniconda3/envs/martignac_2/bin/gmx
+;	Data prefix:  /home/jfrudzinski/miniconda3/envs/martignac_2
+;	Working dir:  /home/jfrudzinski/work/DEV_Examples/GRO_DEV/MD_Overview/Water/water_AA_ENUM_tests/integrator-md/thermostat-vrescale
+;	Command line:
+;	  gmx grompp -f water.298.mdp -c water.confout.gro -p water.top -o water.tpr
+
+; VARIOUS PREPROCESSING OPTIONS
+; Preprocessor information: use cpp syntax.
+; e.g.: -I/home/joe/doe -I/home/mary/roe
+include                  = -I/gpfs/work/jfr148/pkg/gromacs-4.0.7/share/top/
+; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)
+define                   = 
+
+; RUN CONTROL PARAMETERS
+integrator               = md
+; Start time and timestep in ps
+tinit                    = 0.0
+dt                       = 0.001
+nsteps                   = 1
+; For exact run continuation or redoing part of a run
+init-step                = 0
+; Part index is updated automatically on checkpointing (keeps files separate)
+simulation-part          = 1
+; mode for center of mass motion removal
+comm-mode                = linear
+; number of steps for center of mass motion removal
+nstcomm                  = 1
+; group(s) for center of mass motion removal
+comm-grps                = 
+
+; LANGEVIN DYNAMICS OPTIONS
+; Friction coefficient (amu/ps) and random seed
+bd-fric                  = 0
+ld-seed                  = -1
+
+; ENERGY MINIMIZATION OPTIONS
+; Force tolerance and initial step-size
+emtol                    = 10
+emstep                   = 0.01
+; Max number of iterations in relax-shells
+niter                    = 20
+; Step size (ps^2) for minimization of flexible constraints
+fcstep                   = 0
+; Frequency of steepest descents steps when doing CG
+nstcgsteep               = 1000
+nbfgscorr                = 10
+
+; TEST PARTICLE INSERTION OPTIONS
+rtpi                     = 0.05
+
+; OUTPUT CONTROL OPTIONS
+; Output frequency for coords (x), velocities (v) and forces (f)
+nstxout                  = 1
+nstvout                  = 1
+nstfout                  = 1
+; Output frequency for energies to log file and energy file
+nstlog                   = 1
+nstcalcenergy            = 100
+nstenergy                = 1
+; Output frequency and precision for .xtc file
+nstxout-compressed       = 0
+compressed-x-precision   = 1000
+; This selects the subset of atoms for the compressed
+; trajectory file. You can select multiple groups. By
+; default, all atoms will be written.
+compressed-x-grps        = 
+; Selection of energy groups
+energygrps               = System
+
+; NEIGHBORSEARCHING PARAMETERS
+; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups)
+cutoff-scheme            = Verlet
+; nblist update frequency
+nstlist                  = 1
+; ns algorithm (simple or grid)
+ns_type                  = grid
+; Periodic boundary conditions: xyz, no, xy
+pbc                      = xyz
+periodic-molecules       = no
+; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom,
+; a value of -1 means: use rlist
+verlet-buffer-tolerance  = 0.005
+; nblist cut-off        
+rlist                    = 0.9
+; long-range cut-off for switched potentials
+
+; OPTIONS FOR ELECTROSTATICS AND VDW
+; Method for doing electrostatics
+coulombtype              = PME
+coulomb-modifier         = Potential-shift-Verlet
+rcoulomb-switch          = 0
+rcoulomb                 = 0.9
+; Relative dielectric constant for the medium and the reaction field
+epsilon-r                = 1
+epsilon-rf               = 0
+; Method for doing Van der Waals
+vdwtype                  = cutoff
+vdw-modifier             = Potential-shift-Verlet
+; cut-off lengths       
+rvdw-switch              = 0
+rvdw                     = 0.9
+; Apply long range dispersion corrections for Energy and Pressure
+DispCorr                 = EnerPres
+; Extension of the potential lookup tables beyond the cut-off
+table-extension          = 1
+; Separate tables between energy group pairs
+energygrp-table          = 
+; Spacing for the PME/PPPM FFT grid
+fourierspacing           = 0.08
+; FFT grid size, when a value is 0 fourierspacing will be used
+fourier-nx               = 0
+fourier-ny               = 0
+fourier-nz               = 0
+; EWALD/PME/PPPM parameters
+pme_order                = 6
+ewald_rtol               = 1e-06
+ewald-rtol-lj            = 0.001
+lj-pme-comb-rule         = Geometric
+ewald-geometry           = 3d
+epsilon-surface          = 0
+
+; IMPLICIT SOLVENT ALGORITHM
+implicit-solvent         = No
+
+; GENERALIZED BORN ELECTROSTATICS
+; Algorithm for calculating Born radii
+gb-algorithm             = Still
+; Frequency of calculating the Born radii inside rlist
+nstgbradii               = 1
+; Cutoff for Born radii calculation; the contribution from atoms
+; between rlist and rgbradii is updated every nstlist steps
+rgbradii                 = 1
+; Dielectric coefficient of the implicit solvent
+gb-epsilon-solvent       = 80
+; Salt concentration in M for Generalized Born models
+gb-saltconc              = 0
+; Scaling factors used in the OBC GB model. Default values are OBC(II)
+gb-obc-alpha             = 1
+gb-obc-beta              = 0.8
+gb-obc-gamma             = 4.85
+gb-dielectric-offset     = 0.009
+sa-algorithm             = Ace-approximation
+; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA
+; The value -1 will set default value for Still/HCT/OBC GB-models.
+sa-surface-tension       = -1
+
+; OPTIONS FOR WEAK COUPLING ALGORITHMS
+; Temperature coupling  
+tcoupl                   = v-rescale
+nsttcouple               = -1
+nh-chain-length          = 10
+print-nose-hoover-chain-variables = no
+; Groups to couple separately
+tc_grps                  = System
+; Time constant (ps) and reference temperature (K)
+tau_t                    = 0.5
+ref_t                    = 298
+; pressure coupling     
+pcoupl                   = no
+pcoupltype               = Isotropic
+nstpcouple               = -1
+; Time constant (ps), compressibility (1/bar) and reference P (bar)
+tau-p                    = 5.0
+compressibility          = 7.4e-5
+ref-p                    = 1.0
+; Scaling of reference coordinates, No, All or COM
+refcoord-scaling         = No
+
+; OPTIONS FOR QMMM calculations
+QMMM                     = no
+; Groups treated Quantum Mechanically
+QMMM-grps                = 
+; QM method             
+QMmethod                 = 
+; QMMM scheme           
+QMMMscheme               = normal
+; QM basisset           
+QMbasis                  = 
+; QM charge             
+QMcharge                 = 
+; QM multiplicity       
+QMmult                   = 
+; Surface Hopping       
+SH                       = 
+; CAS space options     
+CASorbitals              = 
+CASelectrons             = 
+SAon                     = 
+SAoff                    = 
+SAsteps                  = 
+; Scale factor for MM charges
+MMChargeScaleFactor      = 1
+
+; SIMULATED ANNEALING  
+; Type of annealing for each temperature group (no/single/periodic)
+annealing                = 
+; Number of time points to use for specifying annealing in each group
+annealing-npoints        = 
+; List of times at the annealing points for each group
+annealing-time           = 
+; Temp. at each annealing point, for each group.
+annealing-temp           = 
+
+; GENERATE VELOCITIES FOR STARTUP RUN
+gen-vel                  = no
+gen-temp                 = 300
+gen-seed                 = -1
+
+; OPTIONS FOR BONDS    
+constraints              = none
+; Type of constraint algorithm
+constraint-algorithm     = Lincs
+; Do not constrain the start configuration
+continuation             = no
+; Use successive overrelaxation to reduce the number of shake iterations
+Shake-SOR                = no
+; Relative tolerance of shake
+shake-tol                = 0.0001
+; Highest order in the expansion of the constraint coupling matrix
+lincs-order              = 4
+; Number of iterations in the final step of LINCS. 1 is fine for
+; normal simulations, but use 2 to conserve energy in NVE runs.
+; For energy minimization with constraints it should be 4 to 8.
+lincs-iter               = 1
+; Lincs will write a warning to the stderr if in one step a bond
+; rotates over more degrees than
+lincs-warnangle          = 30
+; Convert harmonic bonds to morse potentials
+morse                    = no
+
+; ENERGY GROUP EXCLUSIONS
+; Pairs of energy groups for which all non-bonded interactions are excluded
+energygrp-excl           = 
+
+; WALLS                
+; Number of walls, type, atom types, densities and box-z scale factor for Ewald
+nwall                    = 0
+wall-type                = 9-3
+wall-r-linpot            = -1
+wall-atomtype            = 
+wall-density             = 
+wall-ewald-zfac          = 3
+
+; COM PULLING          
+pull                     = no
+
+; AWH biasing          
+awh                      = no
+
+; ENFORCED ROTATION    
+; Enforced rotation: No or Yes
+rotation                 = no
+
+; Group to display and/or manipulate in interactive MD session
+IMD-group                = 
+
+; NMR refinement stuff 
+; Distance restraints type: No, Simple or Ensemble
+disre                    = No
+; Force weighting of pairs in one distance restraint: Conservative or Equal
+disre-weighting          = Conservative
+; Use sqrt of the time averaged times the instantaneous violation
+disre-mixed              = no
+disre-fc                 = 1000
+disre-tau                = 0
+; Output frequency for pair distances to energy file
+nstdisreout              = 100
+; Orientation restraints: No or Yes
+orire                    = no
+; Orientation restraints force constant and tau for time averaging
+orire-fc                 = 0
+orire-tau                = 0
+orire-fitgrp             = 
+; Output frequency for trace(SD) and S to energy file
+nstorireout              = 100
+
+; Free energy variables
+free-energy              = no
+couple-moltype           = 
+couple-lambda0           = vdw-q
+couple-lambda1           = vdw-q
+couple-intramol          = no
+init-lambda              = -1
+init-lambda-state        = -1
+delta-lambda             = 0
+nstdhdl                  = 50
+fep-lambdas              = 
+mass-lambdas             = 
+coul-lambdas             = 
+vdw-lambdas              = 
+bonded-lambdas           = 
+restraint-lambdas        = 
+temperature-lambdas      = 
+calc-lambda-neighbors    = 1
+init-lambda-weights      = 
+dhdl-print-energy        = no
+sc-alpha                 = 0
+sc-power                 = 1
+sc-r-power               = 6
+sc-sigma                 = 0.3
+sc-coul                  = no
+separate-dhdl-file       = yes
+dhdl-derivatives         = yes
+dh_hist_size             = 0
+dh_hist_spacing          = 0.1
+
+; Non-equilibrium MD stuff
+acc-grps                 = 
+accelerate               = 
+freezegrps               = 
+freezedim                = 
+cos-acceleration         = 0
+deform                   = 
+
+; simulated tempering variables
+simulated-tempering      = no
+simulated-tempering-scaling = geometric
+sim-temp-low             = 300
+sim-temp-high            = 300
+
+; Ion/water position swapping for computational electrophysiology setups
+; Swap positions along direction: no, X, Y, Z
+swapcoords               = no
+adress                   = no
+
+; User defined thingies
+user1-grps               = 
+user2-grps               = 
+userint1                 = 0
+userint2                 = 0
+userint3                 = 0
+userint4                 = 0
+userreal1                = 0
+userreal2                = 0
+userreal3                = 0
+userreal4                = 0
+; Electric fields
+; Format for electric-field-x, etc. is: four real variables:
+; amplitude (V/nm), frequency omega (1/ps), time for the pulse peak (ps),
+; and sigma (ps) width of the pulse. Omega = 0 means static field,
+; sigma = 0 means no pulse, leaving the field to be a cosine function.
+electric-field-x         = 0 0 0 0
+electric-field-y         = 0 0 0 0
+electric-field-z         = 0 0 0 0
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/state.cpt b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/state.cpt
new file mode 100644
index 00000000..f4f8a07b
Binary files /dev/null and b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/state.cpt differ
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/water.298.mdp b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/water.298.mdp
new file mode 100644
index 00000000..b410d318
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/water.298.mdp
@@ -0,0 +1,52 @@
+; Preprocessing
+include             = -I/gpfs/work/jfr148/pkg/gromacs-4.0.7/share/top/
+
+; Run Control
+integrator          =  md
+tinit               =  0.0
+dt                  =  0.001	; 1.0 fs
+nsteps              =  1	; 20 ns	
+nstcomm             =  1   	; no. steps between removing com motion
+comm-mode	    =  linear	; remove com translation
+
+; Output Control
+nstxout	            =  1	; no. steps between printing coords to trr file => 1ps
+nstvout             =  1     ; no. steps between printing veloc  to trr file
+nstfout             =  1     ; no. steps between printing forces to trr file => 1ps
+nstlog              =  1     ; no. steps between printing energy to log file => 1ps
+nstenergy           =  1     ; no. steps between printing energy to edr file => 1ps
+nstxtcout           =  0        ; no. stpes between printing coords to xtc file
+energygrps          =  System   ; groups for writing energy file    
+
+; Neighbor searching
+nstlist             =  1	; update neighbor list every step
+ns_type             =  grid	; check neighbor list using grid
+rlist               =  0.9	; cutoff distance (nm) for short-range neighbor list
+
+; Electrostatics and VdW
+coulombtype         =  PME	; fast particle-mesh ewald electrostatics
+rcoulomb            =  0.9	; distance for the Coulomb cut-off
+vdwtype	            =  cutoff	; truncated LJ interactions
+rvdw		    =  0.9 	; distance for LJ cut-off
+DispCorr	    =  EnerPres	; apply long range disp. correct. for Energy/Pres
+fourierspacing	    =  0.08	; max grid spacing fr FFT grid in PME
+pme_order	    =  6 	; interpolation order for PME
+ewald_rtol	    =  1e-06	; relative strength of direct potential at cutoff
+optimize_fft	    =  yes	; optimize fft_grids
+
+; Temperature Coupling
+tcoupl	            =  v-rescale	; nose-hoover for correct ensemble
+tc_grps             =  System           ; groups to couple separtly to temp. bath
+tau_t               =  0.5 		; time constant for coupling
+ref_t		    =  298  		; ref. temperature for coupling
+
+; Velocity generation
+;gen_vel             =  yes              ; generate velocities with Max. dist.
+;gen_temp            =  298              ; temp. for Max. dist.
+;gen_seed            =  173529           ; for random number generator
+
+; Pressure coupling
+pcoupl                   = no
+tau-p                    = 5.0
+compressibility          = 7.4e-5
+ref-p                    = 1.0
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/water.confout.gro b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/water.confout.gro
new file mode 100644
index 00000000..0244d504
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/water.confout.gro
@@ -0,0 +1,651 @@
+spce water
+  648
+    1SOL     OW    1   0.427   0.087   1.634  0.0670  0.6261 -0.3260
+    1SOL    HW1    2   0.352   0.153   1.636 -0.6525 -0.2083  0.2628
+    1SOL    HW2    3   0.394  -0.001   1.600  1.0005  0.5272 -1.0056
+    2SOL     OW    4   0.365   0.990   0.648  0.2321 -0.9063 -0.2980
+    2SOL    HW1    5   0.377   0.914   0.584 -0.7093 -1.6057  0.3416
+    2SOL    HW2    6   0.274   1.030   0.635 -0.0303 -1.1620  0.7020
+    3SOL     OW    7   1.293   1.628   1.682  0.0780  0.2611 -0.6033
+    3SOL    HW1    8   1.334   1.698   1.741  0.7308 -0.2019 -0.4969
+    3SOL    HW2    9   1.365   1.565   1.651 -0.3690  0.1198 -1.3618
+    4SOL     OW   10   0.922   1.027   1.587 -0.3854 -0.0836  0.3470
+    4SOL    HW1   11   0.948   1.121   1.565  0.9210 -0.3821  0.5298
+    4SOL    HW2   12   0.938   1.009   1.684 -0.7039 -0.4697  0.3326
+    5SOL     OW   13   0.871   1.326   0.395 -0.6365  0.2971  0.0566
+    5SOL    HW1   14   0.954   1.367   0.432 -0.7776 -1.1407  2.0646
+    5SOL    HW2   15   0.792   1.382   0.422 -0.5051  0.5885 -0.1623
+    6SOL     OW   16   0.300   0.863   0.124 -0.1337 -0.5286  0.6475
+    6SOL    HW1   17   0.252   0.908   0.049 -1.0561  1.0342  2.1570
+    6SOL    HW2   18   0.299   0.922   0.205  1.6716 -1.7891  1.6154
+    7SOL     OW   19   1.513   1.574   0.937  0.3489 -0.4140 -0.5038
+    7SOL    HW1   20   1.574   1.495   0.937 -0.2476 -0.8879  0.6897
+    7SOL    HW2   21   1.443   1.562   1.007 -0.3960  0.6801 -1.0436
+    8SOL     OW   22   1.705   1.514   1.173 -0.1728 -0.3886 -0.3651
+    8SOL    HW1   23   1.786   1.568   1.155  0.1740 -1.0345 -0.7801
+    8SOL    HW2   24   1.624   1.573   1.176  0.3017  0.2413 -0.0157
+    9SOL     OW   25   1.346   0.399   0.374 -0.2217 -0.0023 -0.6622
+    9SOL    HW1   26   1.268   0.405   0.436  1.0405  0.9231  0.8953
+    9SOL    HW2   27   1.332   0.325   0.308 -1.4615 -1.1888  0.9146
+   10SOL     OW   28   1.416   0.982   1.613 -0.4443 -0.1641 -0.9839
+   10SOL    HW1   29   1.364   0.897   1.617 -0.1396 -0.3256 -0.3383
+   10SOL    HW2   30   1.382   1.039   1.538 -2.3322  0.2276  0.1171
+   11SOL     OW   31   0.580   1.437   1.073 -0.2645 -0.1773 -0.3312
+   11SOL    HW1   32   0.642   1.499   1.121  0.2129  1.8158 -3.4048
+   11SOL    HW2   33   0.588   1.451   0.975 -1.7990 -3.5997 -1.0257
+   12SOL     OW   34   0.427   0.541   0.668  0.3481  0.7721  0.0708
+   12SOL    HW1   35   0.377   0.511   0.588 -0.3644  2.2390 -0.0381
+   12SOL    HW2   36   0.375   0.611   0.717  0.5845 -0.3903  2.0411
+   13SOL     OW   37   1.496   0.946   1.174 -1.1781 -0.4731  0.1821
+   13SOL    HW1   38   1.552   0.866   1.151 -1.0533 -0.6283  1.0416
+   13SOL    HW2   39   1.463   0.988   1.089  2.8701  1.5463 -0.5222
+   14SOL     OW   40   1.416   1.196   0.728 -0.3722 -0.4588  0.0386
+   14SOL    HW1   41   1.405   1.294   0.711  0.6383 -0.0701  1.5692
+   14SOL    HW2   42   1.483   1.159   0.663  1.3291  0.4366  1.2514
+   15SOL     OW   43   0.619   0.002   0.834  0.7133 -0.2925 -0.1190
+   15SOL    HW1   44   0.573  -0.007   0.922  1.7589  0.6710  0.5447
+   15SOL    HW2   45   0.569   0.066   0.776  1.3074  0.9132  0.6769
+   16SOL     OW   46   1.846   0.346   0.269 -0.1925 -0.3968  0.0159
+   16SOL    HW1   47   1.760   0.391   0.293 -0.9099 -0.9936 -1.4032
+   16SOL    HW2   48   1.885   0.303   0.350 -1.8304 -1.1379  0.4206
+   17SOL     OW   49   0.693   0.116   1.700 -0.6480 -0.3964  0.0768
+   17SOL    HW1   50   0.692   0.123   1.800 -0.4937  3.7620 -0.1259
+   17SOL    HW2   51   0.599   0.117   1.666 -0.6608 -0.0908  0.1170
+   18SOL     OW   52   0.456   1.026   1.253  0.0076  0.5492 -0.4187
+   18SOL    HW1   53   0.483   1.101   1.314 -1.2425  0.8447 -0.2137
+   18SOL    HW2   54   0.375   0.980   1.291 -0.9817  0.9408 -2.0289
+   19SOL     OW   55   1.527   1.386   1.709  0.4604  0.9018  0.3604
+   19SOL    HW1   56   1.603   1.419   1.764  1.0192  0.4291 -0.1245
+   19SOL    HW2   57   1.502   1.293   1.738  0.0285  1.0746  0.5546
+   20SOL     OW   58   1.005   0.850   1.021  0.1355 -0.5359 -0.7402
+   20SOL    HW1   59   0.985   0.762   1.063 -3.2822  0.8645  0.8087
+   20SOL    HW2   60   0.996   0.843   0.922  0.1796 -1.9654 -0.6546
+   21SOL     OW   61   0.847   0.985   0.318 -0.3657  0.1897 -0.1920
+   21SOL    HW1   62   0.779   1.048   0.280  0.4283  0.3906 -1.3311
+   21SOL    HW2   63   0.829   0.971   0.415  0.0501  3.0261  0.3556
+   22SOL     OW   64   1.736   1.128   0.100 -0.0334  0.2351  0.2388
+   22SOL    HW1   65   1.733   1.056   0.170 -0.6283  0.4721  0.4550
+   22SOL    HW2   66   1.707   1.090   0.012  0.1957  0.0744  0.2292
+   23SOL     OW   67   1.674   0.501   0.733  0.2174 -0.2414 -0.5442
+   23SOL    HW1   68   1.652   0.438   0.658 -0.7330 -1.1733  0.4895
+   23SOL    HW2   69   1.754   0.555   0.709  1.5458 -2.4026 -1.1449
+   24SOL     OW   70   1.556   1.730   1.574  0.1115  0.8356 -0.3735
+   24SOL    HW1   71   1.655   1.719   1.580 -0.1854 -2.1308 -0.3894
+   24SOL    HW2   72   1.516   1.651   1.529 -2.0700  3.1642 -2.7110
+   25SOL     OW   73   0.253   1.337   1.345 -0.2789 -0.5652 -0.0727
+   25SOL    HW1   74   0.330   1.298   1.395  0.2003  0.0443 -0.3309
+   25SOL    HW2   75   0.284   1.416   1.292 -1.3942  0.7354  1.1589
+   26SOL     OW   76   1.446   1.139   0.410  0.1182  0.1211  0.0539
+   26SOL    HW1   77   1.392   1.177   0.334 -0.4896 -0.2493  0.2996
+   26SOL    HW2   78   1.477   1.047   0.386  2.4009  1.1046 -0.9327
+   27SOL     OW   79   1.225   1.804   0.579  0.0589 -0.4474 -0.5554
+   27SOL    HW1   80   1.159   1.878   0.590  0.5296 -0.0090 -0.6857
+   27SOL    HW2   81   1.185   1.718   0.611 -0.4339 -0.1110 -0.2791
+   28SOL     OW   82   1.697   1.262   1.165  0.1616 -0.2671 -0.5062
+   28SOL    HW1   83   1.787   1.226   1.190 -0.6172 -1.9886 -0.1528
+   28SOL    HW2   84   1.699   1.362   1.171  2.1036 -0.2741 -0.6882
+   29SOL     OW   85   0.580   0.785   1.158  0.1434  0.1938  0.7586
+   29SOL    HW1   86   0.607   0.804   1.064 -2.4326  0.3370  0.0057
+   29SOL    HW2   87   0.538   0.866   1.198 -0.8218 -0.5404  1.2630
+   30SOL     OW   88   0.189   1.181   0.904  0.2382  0.0057 -0.7397
+   30SOL    HW1   89   0.275   1.190   0.955  0.5824  0.3086 -1.3807
+   30SOL    HW2   90   0.158   1.086   0.909  1.0241 -0.2774 -1.1673
+   31SOL     OW   91   0.072   1.404   0.836 -0.1656 -0.0125 -0.7989
+   31SOL    HW1   92   0.110   1.313   0.847  1.7058  1.0723  2.4899
+   31SOL    HW2   93  -0.022   1.406   0.869  0.0233 -0.5983 -0.2238
+   32SOL     OW   94   0.994   1.652   1.766  0.2522 -0.4047  0.0343
+   32SOL    HW1   95   1.051   1.607   1.697 -0.2973 -0.5997 -0.2926
+   32SOL    HW2   96   1.043   1.730   1.803  0.4879 -0.1974 -0.7016
+   33SOL     OW   97   1.853   0.024   0.098 -0.2847  0.1747 -0.1183
+   33SOL    HW1   98   1.766   0.073   0.099 -0.6779 -0.4934 -0.8904
+   33SOL    HW2   99   1.835  -0.075   0.097  0.4902  0.0112  0.8744
+   34SOL     OW  100   1.170   1.086   0.680  0.0753  0.0095  0.1841
+   34SOL    HW1  101   1.115   1.123   0.755  0.5971 -0.9247  1.0379
+   34SOL    HW2  102   1.267   1.108   0.697  0.4688 -2.2108  1.0141
+   35SOL     OW  103   0.159   0.674   1.029 -0.1130 -0.3571  0.3405
+   35SOL    HW1  104   0.099   0.599   1.000  0.0819 -0.4002  0.0463
+   35SOL    HW2  105   0.174   0.669   1.128  1.0819 -1.5645  0.1158
+   36SOL     OW  106   1.539   0.232   0.864  0.0781  0.7841  0.4930
+   36SOL    HW1  107   1.515   0.136   0.852  2.7147  0.1927 -0.5728
+   36SOL    HW2  108   1.467   0.290   0.827  0.2742 -0.8550 -2.5990
+   37SOL     OW  109   0.606   1.535   1.647  0.0758  0.2332 -0.1110
+   37SOL    HW1  110   0.510   1.557   1.664  0.6304  1.6669  1.3799
+   37SOL    HW2  111   0.657   1.620   1.630  1.3036 -0.4010  0.3394
+   38SOL     OW  112   0.165   0.204   1.527  0.0347 -0.3295  0.3156
+   38SOL    HW1  113   0.106   0.271   1.483  1.5375  0.3820 -0.6523
+   38SOL    HW2  114   0.144   0.200   1.625 -1.4394  0.0703  0.0301
+   39SOL     OW  115   1.008   0.126   0.568  0.6644  0.1696 -0.0451
+   39SOL    HW1  116   0.948   0.175   0.631  0.7813 -0.3740  0.4884
+   39SOL    HW2  117   0.955   0.063   0.511  0.3475  1.7404 -1.5498
+   40SOL     OW  118   1.113   1.270   1.543 -0.4194 -0.2896  0.5231
+   40SOL    HW1  119   1.182   1.281   1.615 -0.5404 -1.0558  0.7643
+   40SOL    HW2  120   1.149   1.212   1.471 -0.6018 -0.1994  0.3587
+   41SOL     OW  121   1.840   0.850   1.757  0.0431  0.1977  0.1372
+   41SOL    HW1  122   1.771   0.921   1.742  0.7513  1.1278  1.1636
+   41SOL    HW2  123   1.931   0.891   1.751  0.5088 -0.9906 -1.0285
+   42SOL     OW  124   1.205   0.990   1.178 -0.1728 -0.4757 -0.4220
+   42SOL    HW1  125   1.136   0.927   1.143 -1.3646  1.0464 -0.8943
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+   43SOL    HW1  128   1.071   0.641   0.052  0.5546 -2.0152  0.0491
+   43SOL    HW2  129   1.115   0.593   0.201  0.8906  1.3716  1.1006
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+   44SOL    HW1  131   0.449   0.752   0.168 -1.0894 -1.5779 -0.9710
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+   46SOL    HW1  137   1.318   1.833   1.200 -0.4374  0.6652  1.3263
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+   47SOL    HW1  140   0.969   0.855   1.525  0.2069 -0.4145 -0.8532
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+   59SOL    HW1  176   0.648   0.716   0.339  1.0170  0.3268 -1.0725
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+  114SOL     OW  340   0.294   0.741   0.778 -0.0975  0.4894  0.2532
+  114SOL    HW1  341   0.288   0.711   0.873 -0.8644 -0.2240 -0.0150
+  114SOL    HW2  342   0.328   0.835   0.774  2.5952 -0.4115  1.0905
+  115SOL     OW  343   0.204   1.733   0.724  0.0209  0.1028  0.5839
+  115SOL    HW1  344   0.294   1.726   0.681 -0.1809  1.0847 -0.0243
+  115SOL    HW2  345   0.143   1.663   0.687 -0.0834  0.7930 -0.5888
+  116SOL     OW  346   0.127   1.448   1.586  0.2406 -0.0256 -0.6596
+  116SOL    HW1  347   0.147   1.386   1.662  2.5931  1.6733  0.1719
+  116SOL    HW2  348   0.153   1.405   1.500 -0.2337 -1.0332 -0.3124
+  117SOL     OW  349   1.651   0.123   0.402 -0.0176 -0.4169  0.1110
+  117SOL    HW1  350   1.570   0.118   0.460 -0.3707 -2.1798 -0.5063
+  117SOL    HW2  351   1.713   0.047   0.424  0.3972 -0.4048 -0.9697
+  118SOL     OW  352   0.682   0.727   1.814  0.3662  0.3150  0.1266
+  118SOL    HW1  353   0.774   0.691   1.831 -0.3384 -0.4128  2.6145
+  118SOL    HW2  354   0.682   0.826   1.826  0.9719  0.4117 -0.6244
+  119SOL     OW  355   0.520   1.823   0.183  0.6655  0.1793 -0.2134
+  119SOL    HW1  356   0.590   1.752   0.180 -0.0506 -0.4757 -1.5695
+  119SOL    HW2  357   0.439   1.789   0.231  0.4089  0.1699 -0.6589
+  120SOL     OW  358   0.157   0.182   1.812 -0.2868  0.1561 -0.0023
+  120SOL    HW1  359   0.115   0.265   1.848 -0.1921  0.0465  0.3636
+  120SOL    HW2  360   0.113   0.102   1.853 -0.8224  0.0065 -0.8383
+  121SOL     OW  361   1.064   0.302   1.401 -0.2856  0.2322 -0.4943
+  121SOL    HW1  362   1.163   0.305   1.418 -0.5549  0.4894  1.1063
+  121SOL    HW2  363   1.047   0.304   1.302  1.3475 -1.5158 -0.8359
+  122SOL     OW  364   0.431   1.187   1.058  0.1723 -0.1868  0.0479
+  122SOL    HW1  365   0.472   1.273   1.086 -0.6224 -0.1526  1.1567
+  122SOL    HW2  366   0.447   1.118   1.129  1.0138 -1.0330 -0.9323
+  123SOL     OW  367   1.050   0.098   1.582  0.8090  0.3338 -0.4471
+  123SOL    HW1  368   0.952   0.081   1.588  1.0326 -0.2269  2.5663
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+  124SOL    HW1  371   0.185   1.109   1.739 -1.0808 -0.4077  0.5482
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+  125SOL    HW1  374   1.512   1.443   1.549 -2.7100  0.7484  1.1736
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+  126SOL    HW1  377   0.354   1.313   1.776 -0.5613  0.2075 -1.9198
+  126SOL    HW2  378   0.218   1.279   1.861  0.9898 -1.0793  0.1050
+  127SOL     OW  379   1.019   1.042   1.851  0.1462  0.6944 -0.3118
+  127SOL    HW1  380   1.071   0.977   1.907  0.9426  0.8902 -0.8054
+  127SOL    HW2  381   1.002   1.125   1.904 -2.6946 -0.7075  1.0385
+  128SOL     OW  382   1.215   1.775   1.477  0.0184  0.3928 -0.3664
+  128SOL    HW1  383   1.146   1.840   1.511  0.7754  0.4101  1.1960
+  128SOL    HW2  384   1.268   1.740   1.554  0.7361 -0.8105 -1.3885
+  129SOL     OW  385   1.173   0.348   1.116  0.1534 -0.2775  0.4033
+  129SOL    HW1  386   1.139   0.302   1.034  1.5307 -0.0763 -0.2961
+  129SOL    HW2  387   1.248   0.295   1.155  0.5604  0.4560  0.6163
+  130SOL     OW  388   1.146   0.599   0.710 -0.5819 -0.6999 -0.3464
+  130SOL    HW1  389   1.106   0.687   0.734 -3.4513 -1.8724 -0.5078
+  130SOL    HW2  390   1.188   0.558   0.791  0.5744  0.7207 -0.2276
+  131SOL     OW  391   1.855   0.814   1.255 -0.0514 -0.0601 -0.2884
+  131SOL    HW1  392   1.818   0.814   1.162  0.7887 -1.4215 -0.6219
+  131SOL    HW2  393   1.792   0.865   1.315 -2.8525 -2.9005 -0.6898
+  132SOL     OW  394   0.825   1.682   0.768 -1.1158 -0.2714  0.6536
+  132SOL    HW1  395   0.901   1.651   0.824 -0.0513  0.3093 -0.4522
+  132SOL    HW2  396   0.777   1.756   0.815  0.1447  0.6308  0.5545
+  133SOL     OW  397   0.478   1.364   0.222  0.0236  0.0151 -0.0961
+  133SOL    HW1  398   0.421   1.300   0.273  0.9394 -1.4121 -0.8205
+  133SOL    HW2  399   0.520   1.429   0.286 -0.3063 -0.5860  0.7473
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+  134SOL    HW1  401   1.595   0.821   0.939 -0.6602  0.0171  1.7345
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+  135SOL     OW  403   1.855   0.475   0.923  0.3881  0.0386 -0.0041
+  135SOL    HW1  404   1.775   0.515   0.878 -0.3122 -1.3356 -0.0043
+  135SOL    HW2  405   1.859   0.378   0.903 -0.1183 -0.6940  3.1897
+  136SOL     OW  406   0.146   0.649   0.347 -0.3743 -0.3945 -0.1840
+  136SOL    HW1  407   0.080   0.652   0.272 -0.5842  0.4710  0.0325
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+  137SOL    HW1  410   1.292   0.309   1.614 -1.6536 -0.8224 -0.1809
+  137SOL    HW2  411   1.380   0.234   1.498 -1.1734 -0.6825  0.0929
+  138SOL     OW  412   0.910   1.112   0.563 -0.1763  0.4045 -0.1215
+  138SOL    HW1  413   0.905   1.179   0.489 -2.0098 -0.0475 -0.4347
+  138SOL    HW2  414   1.002   1.074   0.568 -0.3530 -0.4935 -3.0142
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+  139SOL    HW1  416   1.677   0.647   1.551 -2.1600 -0.0032  1.8483
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+  140SOL     OW  418   0.432   1.377   0.576 -0.4117 -0.4769 -0.6019
+  140SOL    HW1  419   0.448   1.465   0.621 -2.0738  0.6572 -2.1457
+  140SOL    HW2  420   0.511   1.317   0.590  2.5263  2.6417 -2.7612
+  141SOL     OW  421   1.327   0.312   0.736 -0.4573  0.5546  0.2595
+  141SOL    HW1  422   1.314   0.384   0.668 -0.9107 -0.1831 -0.4385
+  141SOL    HW2  423   1.239   0.284   0.773 -0.4976 -1.3042 -1.2100
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+  142SOL    HW1  425   0.474   0.342   0.657  2.3353 -0.0855 -1.0398
+  142SOL    HW2  426   0.377   0.224   0.716  0.0039  2.2053 -0.1948
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+  143SOL    HW1  428   1.285   0.627   1.291  0.0168 -1.7157 -3.7054
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+  144SOL    HW1  431   0.352   0.541   1.059 -1.7929 -1.0353  1.5601
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+  145SOL    HW1  434   0.142   0.679   0.660  0.4871  0.8693 -0.3427
+  145SOL    HW2  435   0.066   0.654   0.518 -0.3022 -0.7953  0.3598
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+  146SOL    HW1  437   0.148   0.205   0.723  0.8914  0.9061  0.2887
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+  147SOL    HW2  441   0.770   0.160   0.868  1.3286 -0.2962  2.1570
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+  148SOL    HW1  443   1.421   0.193   0.625 -1.1928  1.5731 -2.8691
+  148SOL    HW2  444   1.371   0.049   0.566  0.8069  0.4634 -1.9158
+  149SOL     OW  445   0.762   0.670   0.856  0.0553  0.1908 -0.2549
+  149SOL    HW1  446   0.755   0.622   0.769  0.3995 -0.4990  0.0900
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+  150SOL     OW  448   1.515   0.568   1.097  0.2566 -0.2347  0.2708
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+  151SOL    HW1  452   0.479   1.799   1.371  0.7292  1.2180 -2.0912
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+  184SOL    HW1  551   0.099   1.895   1.442  1.8365 -1.9952  0.2967
+  184SOL    HW2  552  -0.012   1.776   1.461 -0.4736 -0.1561 -1.4373
+  185SOL     OW  553   0.534   0.658   1.575 -0.3340  0.3639 -0.0368
+  185SOL    HW1  554   0.574   0.664   1.667  0.3355 -1.0454 -0.2294
+  185SOL    HW2  555   0.607   0.657   1.507 -0.6335 -2.9360 -0.3589
+  186SOL     OW  556   1.418   0.775   0.820 -0.0169  1.0421 -0.8445
+  186SOL    HW1  557   1.378   0.691   0.857  0.7531  1.3106  0.6462
+  186SOL    HW2  558   1.398   0.782   0.723 -0.6095 -0.5640 -0.8452
+  187SOL     OW  559   0.222   0.944   1.345 -0.2158  0.3297 -0.7016
+  187SOL    HW1  560   0.131   0.904   1.335 -0.6758  0.9556  0.9203
+  187SOL    HW2  561   0.226   0.999   1.428  1.2918  1.2851 -1.3770
+  188SOL     OW  562   0.914   0.467   0.189  0.6525  0.6939  0.0840
+  188SOL    HW1  563   0.871   0.549   0.227 -0.0617  0.1423  0.4674
+  188SOL    HW2  564   0.873   0.447   0.100  0.4158  0.4051  0.2610
+  189SOL     OW  565   0.801   1.764   1.597  0.0175  0.4390  0.1863
+  189SOL    HW1  566   0.751   1.834   1.649  1.3774  1.6958 -0.1520
+  189SOL    HW2  567   0.872   1.724   1.655 -0.2129 -0.0604  0.1199
+  190SOL     OW  568   0.833   0.451   1.539  0.1980  0.3304  0.0083
+  190SOL    HW1  569   0.803   0.547   1.533 -0.8407  0.1465  1.8404
+  190SOL    HW2  570   0.929   0.444   1.510  0.6995  2.1522  1.1685
+  191SOL     OW  571   1.110   0.916   0.220  0.1476  0.5001 -0.4889
+  191SOL    HW1  572   1.129   0.820   0.200 -2.6997  0.4489 -3.4273
+  191SOL    HW2  573   1.019   0.923   0.262  1.1175  1.7959  1.4857
+  192SOL     OW  574   0.996   0.056   1.146 -0.0994  0.5545  0.4537
+  192SOL    HW1  575   0.972  -0.004   1.222 -0.6136  1.3158  0.8946
+  192SOL    HW2  576   0.960   0.148   1.162  1.8146  1.3433  0.4012
+  193SOL     OW  577   0.514   1.254   1.408  0.1676  0.1755 -0.1092
+  193SOL    HW1  578   0.528   1.208   1.496 -1.3291 -0.5253 -0.2132
+  193SOL    HW2  579   0.601   1.288   1.374  0.7114  0.8100  1.8430
+  194SOL     OW  580   1.424   1.837   1.808  0.0919 -0.5746 -0.2857
+  194SOL    HW1  581   1.486   1.823   1.731  0.4877  1.9227 -0.4851
+  194SOL    HW2  582   1.478   1.861   1.889 -0.4948  0.0238 -0.0653
+  195SOL     OW  583   0.658   1.239   0.620 -0.3609  0.5478 -0.5495
+  195SOL    HW1  584   0.747   1.197   0.604 -0.5919  0.8796 -2.7776
+  195SOL    HW2  585   0.604   1.180   0.680  0.7884 -0.3959 -0.4194
+  196SOL     OW  586   1.379   0.250   1.783  0.0082 -0.7042  0.3366
+  196SOL    HW1  587   1.419   0.159   1.771  2.8172  0.8867 -3.3603
+  196SOL    HW2  588   1.436   0.303   1.846 -0.5107 -0.8573  0.9364
+  197SOL     OW  589   1.406   0.936   0.182  0.4528 -0.1813  0.0754
+  197SOL    HW1  590   1.402   0.861   0.116  0.2006 -1.4207  1.4793
+  197SOL    HW2  591   1.314   0.957   0.216  0.8623 -1.2400  1.8888
+  198SOL     OW  592   0.030   0.412   1.436  0.2007 -0.0565 -0.4994
+  198SOL    HW1  593   0.098   0.476   1.400 -0.3590  1.3329  0.8709
+  198SOL    HW2  594  -0.018   0.453   1.513 -1.5666 -1.3714 -0.8498
+  199SOL     OW  595   0.013   1.493   0.579 -0.5266 -0.7272  0.0410
+  199SOL    HW1  596   0.039   1.479   0.675 -1.1788  1.6396  0.5768
+  199SOL    HW2  597  -0.078   1.455   0.563 -1.3122  0.7763  0.8986
+  200SOL     OW  598   0.446   0.239   1.024  0.0321 -0.2285  0.0174
+  200SOL    HW1  599   0.426   0.256   0.928 -0.6769  0.6990  0.3210
+  200SOL    HW2  600   0.440   0.325   1.075  1.7030 -0.4725  0.6645
+  201SOL     OW  601   0.389   0.194   0.371  0.3108 -0.2167  0.5535
+  201SOL    HW1  602   0.390   0.206   0.272 -0.3545  0.4874  0.6282
+  201SOL    HW2  603   0.331   0.115   0.394  0.0047 -0.0376  0.4087
+  202SOL     OW  604   0.672   1.424   0.815 -0.5655  0.8860 -0.1168
+  202SOL    HW1  605   0.659   1.346   0.753  1.9136 -0.9085  1.5104
+  202SOL    HW2  606   0.730   1.492   0.770 -0.6763  0.6517 -0.6213
+  203SOL     OW  607   0.088   0.919   0.941  0.4703  0.3888  0.1022
+  203SOL    HW1  608   0.118   0.832   0.980 -0.9147 -0.1690 -0.0698
+  203SOL    HW2  609  -0.006   0.938   0.969  1.1561  2.4272  1.1431
+  204SOL     OW  610   1.613   1.447   0.506 -0.2397  0.1224 -0.4911
+  204SOL    HW1  611   1.574   1.455   0.414 -0.6147 -2.1473 -0.5397
+  204SOL    HW2  612   1.539   1.443   0.573  0.0323  3.0606  0.0867
+  205SOL     OW  613   1.801   1.172   1.523 -0.1389  0.0380  0.7452
+  205SOL    HW1  614   1.813   1.262   1.566 -0.0595  0.0259  0.7478
+  205SOL    HW2  615   1.830   1.176   1.427 -1.0958  0.2748  0.4670
+  206SOL     OW  616   1.671   1.161   0.622  0.0381 -0.1968 -0.8982
+  206SOL    HW1  617   1.659   1.062   0.624  1.0081 -0.2945  0.2200
+  206SOL    HW2  618   1.665   1.194   0.528 -3.4793 -0.9138 -0.9865
+  207SOL     OW  619   0.744   0.684   1.371 -0.4972 -0.4176  0.1462
+  207SOL    HW1  620   0.819   0.647   1.316 -0.8700 -0.5741 -0.2655
+  207SOL    HW2  621   0.664   0.697   1.313 -0.0811  1.9892  0.0593
+  208SOL     OW  622   0.821   0.317   1.194  0.4536  0.4539 -0.3308
+  208SOL    HW1  623   0.766   0.361   1.123  1.4276  0.6847 -0.9606
+  208SOL    HW2  624   0.768   0.311   1.279 -0.1401  1.6828 -0.6050
+  209SOL     OW  625   1.664   1.037   1.689 -0.3971  0.4743  0.3950
+  209SOL    HW1  626   1.571   1.024   1.655 -0.4077 -0.2767  0.7076
+  209SOL    HW2  627   1.711   1.105   1.632 -0.9022  0.3384 -0.1894
+  210SOL     OW  628   1.819   0.231   0.807 -0.1924  0.5243 -0.1692
+  210SOL    HW1  629   1.852   0.144   0.844  1.0633  0.7808 -0.6607
+  210SOL    HW2  630   1.720   0.239   0.823  0.0839  0.0674  2.0047
+  211SOL     OW  631   0.979   1.242   0.144 -0.2018  0.2018 -0.0354
+  211SOL    HW1  632   0.938   1.316   0.090 -0.6232 -0.6929 -0.9633
+  211SOL    HW2  633   0.946   1.247   0.238 -0.1197  1.2714 -0.0561
+  212SOL     OW  634   0.778   0.948   0.748  0.5845  0.0149 -0.7815
+  212SOL    HW1  635   0.818   1.006   0.676 -0.1841  1.1423 -0.3163
+  212SOL    HW2  636   0.695   0.991   0.783  1.4375 -0.0808  1.4255
+  213SOL     OW  637   1.814   1.673   1.613 -0.0991  0.5855  0.0909
+  213SOL    HW1  638   1.826   1.683   1.712  0.1001 -0.7483  0.2122
+  213SOL    HW2  639   1.873   1.599   1.580 -0.2204  0.9765 -1.0148
+  214SOL     OW  640   0.068   1.175   1.260  0.2612  0.5460  0.5693
+  214SOL    HW1  641   0.147   1.235   1.273  0.1725  0.8319 -0.1693
+  214SOL    HW2  642   0.100   1.081   1.245  0.4518  0.6382  0.3995
+  215SOL     OW  643   1.089   0.245   0.891 -0.1119  0.5785  0.4751
+  215SOL    HW1  644   0.994   0.267   0.866 -0.3021 -0.0338  0.6459
+  215SOL    HW2  645   1.099   0.146   0.898  0.6144  0.6299  0.1871
+  216SOL     OW  646   1.135   1.550   0.658  0.1441  0.6409 -0.1721
+  216SOL    HW1  647   1.078   1.522   0.736  0.3615  1.9482  0.4795
+  216SOL    HW2  648   1.131   1.480   0.587  0.5499 -0.9515  1.3195
+   1.86060   1.86060   1.86060
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/water.top b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/water.top
new file mode 100644
index 00000000..132cf50f
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/water.top
@@ -0,0 +1,16 @@
+;
+;
+;     Topology file for spce water
+;
+;
+;
+#include "oplsaa.ff/forcefield.itp"
+
+#include "oplsaa.ff/spce.itp"
+
+[ system ]
+spce water
+
+[ molecules ]
+SOL 216
+
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/water.tpr b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/water.tpr
new file mode 100644
index 00000000..e839739e
Binary files /dev/null and b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/water.tpr differ
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/water.trr b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/water.trr
new file mode 100644
index 00000000..e5fe40be
Binary files /dev/null and b/tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/water.trr differ
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/commands.sh b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/commands.sh
new file mode 100755
index 00000000..2e31bc08
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/commands.sh
@@ -0,0 +1,3 @@
+gmx grompp -f water.298.mdp -c water.confout.gro -p water.top -o water.tpr
+
+gmx mdrun -s water.tpr -o water.trr
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/confout.gro b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/confout.gro
new file mode 100644
index 00000000..1d195049
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/confout.gro
@@ -0,0 +1,651 @@
+spce water
+  648
+    1SOL     OW    1   0.427   0.087   1.634  0.0502  0.4642 -0.4468
+    1SOL    HW1    2   0.353   0.154   1.635  0.8071  1.3228 -1.3076
+    1SOL    HW2    3   0.393   0.000   1.598 -0.1660  1.2868 -2.2333
+    2SOL     OW    4   0.366   0.991   0.648  0.5694  0.5339 -0.2542
+    2SOL    HW1    5   0.377   0.913   0.585 -0.3811 -0.6344  1.0139
+    2SOL    HW2    6   0.275   1.030   0.635  0.4199  0.3674  0.3089
+    3SOL     OW    7   1.293   1.628   1.682  0.0274  0.3141 -0.2595
+    3SOL    HW1    8   1.334   1.697   1.742  0.0850 -0.6462  0.8091
+    3SOL    HW2    9   1.364   1.565   1.650 -0.1838  0.1924 -0.4953
+    4SOL     OW   10   0.922   1.027   1.588 -0.0718  0.0237  0.6865
+    4SOL    HW1   11   0.948   1.121   1.567 -0.4194  0.2800  1.4208
+    4SOL    HW2   12   0.939   1.008   1.684  1.0000 -0.9924  0.3011
+    5SOL     OW   13   0.871   1.326   0.395 -0.0798  0.0064 -0.2297
+    5SOL    HW1   14   0.954   1.367   0.432 -0.0945 -0.2519  0.0842
+    5SOL    HW2   15   0.792   1.381   0.422 -0.1617 -0.5910  0.7183
+    6SOL     OW   16   0.300   0.863   0.124 -0.1946 -0.4115 -0.1384
+    6SOL    HW1   17   0.252   0.910   0.050  0.1152  1.7747  1.0641
+    6SOL    HW2   18   0.299   0.920   0.206  0.0971 -2.5294  1.3318
+    7SOL     OW   19   1.514   1.574   0.937  0.7393  0.0901  0.1311
+    7SOL    HW1   20   1.575   1.495   0.938  0.6238  0.0059  0.7537
+    7SOL    HW2   21   1.442   1.562   1.006 -0.4250 -0.1557 -1.1129
+    8SOL     OW   22   1.705   1.514   1.173 -0.2883 -0.1620 -0.3586
+    8SOL    HW1   23   1.787   1.568   1.156  0.7266 -1.1234  1.5680
+    8SOL    HW2   24   1.625   1.574   1.176  0.5993  0.9963 -0.1921
+    9SOL     OW   25   1.346   0.399   0.374 -0.2308  0.3575 -0.3200
+    9SOL    HW1   26   1.268   0.404   0.436  0.3427 -0.8511  0.4742
+    9SOL    HW2   27   1.332   0.324   0.309  0.9855 -0.7834  0.7573
+   10SOL     OW   28   1.416   0.982   1.613 -0.0835  0.3559 -0.2084
+   10SOL    HW1   29   1.364   0.897   1.616  0.0088  0.2727 -0.9252
+   10SOL    HW2   30   1.381   1.040   1.539 -0.6054  1.2399  0.7248
+   11SOL     OW   31   0.580   1.437   1.073 -0.4847 -0.0644 -0.1413
+   11SOL    HW1   32   0.643   1.498   1.120  0.4537 -0.8068 -0.4277
+   11SOL    HW2   33   0.587   1.451   0.974 -0.9736  0.0518 -0.1619
+   12SOL     OW   34   0.427   0.541   0.668  0.3932  0.0266  0.0701
+   12SOL    HW1   35   0.375   0.512   0.588 -1.0573  0.7112  0.7694
+   12SOL    HW2   36   0.376   0.610   0.718  1.2841 -0.4324  1.6239
+   13SOL     OW   37   1.496   0.946   1.174  0.0346  0.2886 -0.0683
+   13SOL    HW1   38   1.555   0.868   1.153  3.0420  2.1648  1.4208
+   13SOL    HW2   39   1.463   0.987   1.089 -0.1563 -1.5776 -0.8770
+   14SOL     OW   40   1.416   1.196   0.728 -0.0776 -0.1182  0.4006
+   14SOL    HW1   41   1.404   1.294   0.712 -0.3229 -0.0522  0.9770
+   14SOL    HW2   42   1.482   1.159   0.663 -0.8257  0.2139 -0.5386
+   15SOL     OW   43   0.619   0.002   0.834 -0.2858 -0.1548 -0.0229
+   15SOL    HW1   44   0.574  -0.005   0.923  1.0199  1.7395  0.7870
+   15SOL    HW2   45   0.569   0.067   0.776  0.3399  0.5439  0.2231
+   16SOL     OW   46   1.846   0.346   0.269 -0.1576  0.4363 -0.2770
+   16SOL    HW1   47   1.761   0.394   0.293  1.3202  3.0558 -0.2747
+   16SOL    HW2   48   1.885   0.305   0.351  0.3979  2.1575  0.3216
+   17SOL     OW   49   0.693   0.116   1.701 -0.1420  0.3364  0.5550
+   17SOL    HW1   50   0.693   0.123   1.800  0.4451  0.5853  0.5390
+   17SOL    HW2   51   0.599   0.117   1.667 -0.3571 -0.3115  1.1484
+   18SOL     OW   52   0.456   1.027   1.253  0.5076  0.9720 -0.1506
+   18SOL    HW1   53   0.481   1.104   1.312 -1.6142  3.1862 -2.1560
+   18SOL    HW2   54   0.376   0.981   1.291  0.7436  0.7893  0.1262
+   19SOL     OW   55   1.527   1.386   1.708 -0.3078  0.2452 -0.6076
+   19SOL    HW1   56   1.602   1.420   1.765 -1.6859  0.6806  0.9583
+   19SOL    HW2   57   1.499   1.295   1.739 -3.1447  1.7876  1.4177
+   20SOL     OW   58   1.006   0.850   1.021  0.7143  0.0855 -0.2086
+   20SOL    HW1   59   0.985   0.762   1.062  0.1014  0.1228 -0.4349
+   20SOL    HW2   60   0.997   0.843   0.921  0.8754  0.3463 -0.2418
+   21SOL     OW   61   0.847   0.985   0.318  0.2013  0.1516  0.0950
+   21SOL    HW1   62   0.778   1.046   0.280 -1.3473 -1.9024 -0.3641
+   21SOL    HW2   63   0.828   0.969   0.415 -0.6862 -1.4146 -0.3339
+   22SOL     OW   64   1.736   1.128   0.100 -0.0597 -0.1567 -0.5288
+   22SOL    HW1   65   1.730   1.057   0.170 -3.1634  0.6867  0.0490
+   22SOL    HW2   66   1.704   1.091   0.012 -2.6816  0.8293  0.0021
+   23SOL     OW   67   1.673   0.501   0.733 -0.4629  0.0376  0.4769
+   23SOL    HW1   68   1.650   0.438   0.660 -1.8167 -0.6912  1.5265
+   23SOL    HW2   69   1.752   0.557   0.706 -2.5829  1.5470 -2.5385
+   24SOL     OW   70   1.556   1.730   1.574 -0.4708  0.1404 -0.0011
+   24SOL    HW1   71   1.654   1.717   1.580 -0.7732 -1.8162  0.6214
+   24SOL    HW2   72   1.514   1.651   1.528 -1.7357  0.9824 -0.3106
+   25SOL     OW   73   0.253   1.337   1.344 -0.2351 -0.2952 -0.4891
+   25SOL    HW1   74   0.331   1.300   1.395  0.5926  1.5976 -0.3748
+   25SOL    HW2   75   0.283   1.415   1.290 -1.5932 -0.9614 -2.1874
+   26SOL     OW   76   1.446   1.139   0.410 -0.2590 -0.1564 -0.4546
+   26SOL    HW1   77   1.393   1.177   0.334  0.5606  0.0896 -0.9011
+   26SOL    HW2   78   1.477   1.047   0.386 -0.4790 -0.2957 -0.1982
+   27SOL     OW   79   1.225   1.804   0.579  0.4112 -0.4666  0.3922
+   27SOL    HW1   80   1.158   1.876   0.590 -1.2163 -1.9670  0.2386
+   27SOL    HW2   81   1.187   1.717   0.611  2.0713 -1.4152 -0.1924
+   28SOL     OW   82   1.697   1.262   1.165 -0.4609 -0.1360  0.4100
+   28SOL    HW1   83   1.787   1.226   1.189 -0.1844 -0.0195 -0.4533
+   28SOL    HW2   84   1.698   1.362   1.171 -0.3410 -0.1010 -0.3069
+   29SOL     OW   85   0.579   0.785   1.158 -0.6039  0.0027  0.1263
+   29SOL    HW1   86   0.605   0.805   1.064 -1.7650  0.9160  0.0045
+   29SOL    HW2   87   0.538   0.866   1.200  0.3336 -0.2568  1.5645
+   30SOL     OW   88   0.189   1.181   0.904  0.1349  0.0863  0.0035
+   30SOL    HW1   89   0.275   1.191   0.954  0.3080  0.7337 -0.4215
+   30SOL    HW2   90   0.158   1.086   0.909  0.7650 -0.0993  0.3367
+   31SOL     OW   91   0.072   1.404   0.836 -0.0519 -0.4106 -0.0566
+   31SOL    HW1   92   0.112   1.312   0.847  1.8201  0.3695 -0.3395
+   31SOL    HW2   93  -0.023   1.403   0.869 -0.2430 -2.6121 -0.6532
+   32SOL     OW   94   0.994   1.652   1.766  0.3962  0.2266  0.3655
+   32SOL    HW1   95   1.051   1.608   1.697  0.3360  0.8117 -0.0588
+   32SOL    HW2   96   1.044   1.730   1.805  1.0214 -1.0232  2.0486
+   33SOL     OW   97   1.853   0.024   0.098  0.3529 -0.0632 -0.2369
+   33SOL    HW1   98   1.766   0.072   0.101 -0.0894 -0.9848  1.8098
+   33SOL    HW2   99   1.837  -0.075   0.095  1.3032 -0.1909 -1.6460
+   34SOL     OW  100   1.170   1.086   0.680 -0.5290  0.4186 -0.2388
+   34SOL    HW1  101   1.114   1.123   0.754 -0.6259  0.1726 -0.1901
+   34SOL    HW2  102   1.266   1.108   0.696 -0.5839  0.6332 -0.1995
+   35SOL     OW  103   0.160   0.673   1.029  0.5353 -0.6360  0.2722
+   35SOL    HW1  104   0.099   0.599   1.001 -0.3914  0.0722  0.4051
+   35SOL    HW2  105   0.175   0.668   1.128  0.7066 -0.8246  0.2358
+   36SOL     OW  106   1.539   0.232   0.865  0.4243  0.2788  0.9219
+   36SOL    HW1  107   1.516   0.136   0.852  1.5673  0.0640  0.4580
+   36SOL    HW2  108   1.466   0.289   0.828 -0.4446 -0.4188  1.5737
+   37SOL     OW  109   0.606   1.534   1.648 -0.1755 -0.6691  0.5412
+   37SOL    HW1  110   0.510   1.557   1.667  0.4807  0.1002  2.8682
+   37SOL    HW2  111   0.658   1.619   1.633  0.9139 -0.9373  2.8640
+   38SOL     OW  112   0.165   0.204   1.528  0.4198 -0.2931  0.8233
+   38SOL    HW1  113   0.105   0.268   1.482 -1.1008 -2.9191 -0.8558
+   38SOL    HW2  114   0.144   0.201   1.625 -0.2313  0.9300  0.7121
+   39SOL     OW  115   1.008   0.126   0.568  0.4090 -0.3739  0.1418
+   39SOL    HW1  116   0.948   0.175   0.631  0.5784  0.4007 -0.3058
+   39SOL    HW2  117   0.955   0.063   0.512  0.1202 -0.2579  0.2894
+   40SOL     OW  118   1.113   1.270   1.543 -0.1267 -0.1716  0.1304
+   40SOL    HW1  119   1.181   1.282   1.615 -0.6890  1.3225  0.4068
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+   41SOL     OW  121   1.840   0.850   1.758  0.2653  0.2874  0.7400
+   41SOL    HW1  122   1.771   0.921   1.740  0.2976 -0.3205 -1.8404
+   41SOL    HW2  123   1.931   0.892   1.755  0.0539  0.9551  3.4538
+   42SOL     OW  124   1.205   0.990   1.178  0.0610 -0.1458  0.1747
+   42SOL    HW1  125   1.136   0.927   1.142  0.6332  0.0555 -1.2591
+   42SOL    HW2  126   1.270   1.014   1.106  1.3999 -0.0050  1.4122
+   43SOL     OW  127   1.124   0.665   0.133 -0.0861 -0.3223 -0.3257
+   43SOL    HW1  128   1.071   0.641   0.051  0.1838  0.2654 -0.6699
+   43SOL    HW2  129   1.115   0.591   0.200  0.3312 -1.1708 -1.1924
+   44SOL     OW  130   0.535   0.703   0.186  0.5586 -0.1550 -0.1060
+   44SOL    HW1  131   0.450   0.753   0.169  1.0386  1.2012  1.5817
+   44SOL    HW2  132   0.593   0.708   0.105  0.8071  2.4119  0.2189
+   45SOL     OW  133   1.028   1.549   0.892  0.5786 -0.3011  0.0457
+   45SOL    HW1  134   0.967   1.484   0.937  0.9374 -0.3084  0.5172
+   45SOL    HW2  135   1.115   1.552   0.941  0.3006  1.0719  0.4399
+   46SOL     OW  136   1.330   1.741   1.237  0.4658 -0.0664 -0.1863
+   46SOL    HW1  137   1.320   1.834   1.203  2.4556  1.0834  2.3708
+   46SOL    HW2  138   1.298   1.736   1.331 -1.3210 -2.3536 -0.9260
+   47SOL     OW  139   0.996   0.758   1.530  0.0371 -0.8484  0.0903
+   47SOL    HW1  140   0.971   0.855   1.524  2.4123 -0.2517 -0.2055
+   47SOL    HW2  141   0.961   0.710   1.450  0.1519  0.0661 -0.5160
+   48SOL     OW  142   1.022   1.828   0.221 -0.5132 -0.3359  0.8632
+   48SOL    HW1  143   0.983   1.912   0.258 -1.0630 -0.2462  0.0761
+   48SOL    HW2  144   1.080   1.850   0.142 -0.9981 -0.7375  0.3912
+   49SOL     OW  145   1.500   0.128   1.413 -0.4012 -0.2105 -0.0242
+   49SOL    HW1  146   1.447   0.142   1.329  0.1750 -0.5611 -0.4432
+   49SOL    HW2  147   1.510   0.030   1.429  0.1635 -0.1394  0.0389
+   50SOL     OW  148   1.012   1.117   0.886  0.4322  0.6891  0.1644
+   50SOL    HW1  149   0.997   1.050   0.959  2.5811 -2.2474 -2.0740
+   50SOL    HW2  150   0.968   1.203   0.910 -1.1948 -1.1284  3.6840
+   51SOL     OW  151   0.711   0.119   0.415 -0.1656  0.0551  0.2223
+   51SOL    HW1  152   0.774   0.189   0.447 -0.8893  0.3597  0.9889
+   51SOL    HW2  153   0.618   0.155   0.417 -0.5471 -0.9545  0.7128
+   52SOL     OW  154   1.410   1.445   0.231  0.4389  0.3169  0.8853
+   52SOL    HW1  155   1.357   1.526   0.257  0.3606  1.2478 -2.1842
+   52SOL    HW2  156   1.349   1.367   0.219  0.3700  0.1068  2.5878
+   53SOL     OW  157   1.658   0.375   1.825  0.2207 -0.1764  0.0443
+   53SOL    HW1  158   1.623   0.372   1.731  0.8986  0.2393 -0.2204
+   53SOL    HW2  159   1.754   0.403   1.824  0.4825 -1.0439  0.7931
+   54SOL     OW  160   0.690   0.449   0.985 -0.0672  0.5058  0.1969
+   54SOL    HW1  161   0.719   0.544   0.967 -1.4982  1.2210  1.6269
+   54SOL    HW2  162   0.590   0.446   0.993 -0.0410 -1.2007 -0.2987
+   55SOL     OW  163   1.423   0.526   1.363 -0.1904  0.2178  0.1867
+   55SOL    HW1  164   1.417   0.434   1.400  1.0790  0.0457 -0.0544
+   55SOL    HW2  165   1.488   0.580   1.417 -1.4149  1.1675  0.7350
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+   56SOL    HW1  167   0.316   0.188   0.027 -0.1773 -1.6716 -1.1026
+   56SOL    HW2  168   0.440   0.113   0.101 -0.8614 -0.4436  1.2761
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+   57SOL    HW1  170  -0.027   0.379   0.519  0.3940  0.3906 -0.8864
+   57SOL    HW2  171   0.007   0.254   0.618 -0.7588  2.3062  1.9556
+   58SOL     OW  172   0.779   1.711   0.210  0.0185 -0.2193 -0.3148
+   58SOL    HW1  173   0.861   1.767   0.203 -0.2747  0.0369 -1.8401
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+   59SOL     OW  175   0.710   0.747   0.411 -0.2726 -0.4241 -0.4418
+   59SOL    HW1  176   0.649   0.715   0.338  0.5813 -0.9072 -0.9452
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+   60SOL    HW1  179   1.353   0.709   1.760  0.1108  1.1820  0.2772
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+   61SOL    HW1  182   1.660   1.287   0.805  0.7272 -1.9090  1.5359
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+   65SOL    HW1  194   1.350   1.310   1.229 -0.4418 -0.1308  0.4478
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+   66SOL    HW1  197   0.215   1.772   0.312  1.6076  0.9022  2.1123
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+   67SOL    HW1  200   0.227   0.611   1.384 -0.3603  1.6196  0.3622
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+   68SOL    HW1  203   0.272   1.610   0.095  0.7185 -1.1821  0.3865
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+   69SOL    HW1  206   1.709   0.360   1.478  0.1528  0.1762 -0.0284
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+   70SOL     OW  208   0.057   0.430   0.006  0.6299 -0.3848 -0.5308
+   70SOL    HW1  209   0.125   0.502   0.012  0.0941  0.1110 -0.4066
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+   72SOL    HW1  215   0.802   1.706   0.598  0.8815  2.1864  0.0577
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+   78SOL    HW1  233   0.347   0.571   1.841  1.4418  2.8530 -0.0033
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+   79SOL    HW1  236   1.192   1.369   0.422  0.2142  0.9324  1.2000
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+  103SOL    HW2  309   0.037   1.206   0.118 -0.5232  0.7814  1.8603
+  104SOL     OW  310   1.295   1.113   1.405 -0.1408  0.1757  0.1885
+  104SOL    HW1  311   1.356   1.183   1.369 -1.7357  1.2414 -0.4611
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+  105SOL    HW1  314   0.295   0.718   0.423  2.0833 -0.7771 -3.6296
+  105SOL    HW2  315   0.453   0.757   0.418  1.4738  2.4790  2.9588
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+  106SOL    HW1  317   0.473   1.060   0.742  0.0932 -1.2197  0.6818
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+  107SOL    HW1  320   1.359   0.147   1.078 -0.5888 -1.2091  0.1162
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+  108SOL     OW  322   0.329   1.676   1.601 -0.2712  0.2044 -0.1379
+  108SOL    HW1  323   0.332   1.709   1.506 -1.2534  2.7653  0.7168
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+  109SOL    HW1  326   0.987   0.667   1.701  0.8769 -0.6175  0.2098
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+  110SOL     OW  328   0.943   1.726   1.359  0.1488  0.3987  0.4284
+  110SOL    HW1  329   1.002   1.654   1.396 -0.6580 -0.5175 -0.0944
+  110SOL    HW2  330   0.875   1.751   1.428 -0.7152 -0.6020 -0.0638
+  111SOL     OW  331   1.278   1.538   1.061 -0.0464  0.3526  0.1935
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+  111SOL    HW2  333   1.291   1.627   1.106 -1.0713  0.0594  1.0587
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+  112SOL    HW1  335   0.010   0.150   1.316 -0.3546 -0.0165 -0.1956
+  112SOL    HW2  336  -0.001   0.313   1.310 -2.5218 -0.1851 -1.0438
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+  113SOL    HW1  338   0.439   0.508   0.131 -0.0022  3.4130 -1.7475
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+  114SOL    HW1  341   0.287   0.710   0.873 -1.5538 -0.6830 -0.7349
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+  115SOL    HW1  344   0.295   1.723   0.683  0.8301 -2.4261  2.2247
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+  118SOL    HW1  353   0.773   0.691   1.831 -0.4588  0.1107  0.3625
+  118SOL    HW2  354   0.682   0.827   1.825  0.4068  0.6125 -1.2566
+  119SOL     OW  355   0.521   1.823   0.182  0.5095 -0.2394 -0.6879
+  119SOL    HW1  356   0.590   1.751   0.179 -0.2333 -0.9450 -0.8354
+  119SOL    HW2  357   0.440   1.790   0.231  0.6788  0.9316  0.3783
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+  120SOL    HW1  359   0.117   0.266   1.849  1.6681  0.4543  1.0527
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+  121SOL    HW1  362   1.163   0.306   1.418  0.1518  0.6413  0.4085
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+  122SOL     OW  364   0.431   1.187   1.058 -0.0974  0.0069 -0.2402
+  122SOL    HW1  365   0.471   1.274   1.086 -0.7723  0.1864  0.1719
+  122SOL    HW2  366   0.446   1.118   1.129 -1.4453  0.3524  0.3675
+  123SOL     OW  367   1.051   0.098   1.582  1.2909  0.2521  0.2991
+  123SOL    HW1  368   0.953   0.082   1.587  1.1595  0.6766 -1.0839
+  123SOL    HW2  369   1.069   0.185   1.537  2.3076  0.1806  0.5517
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+  124SOL    HW1  371   0.185   1.109   1.740  0.4787 -0.0391  0.8687
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+  125SOL     OW  373   1.471   1.499   1.477 -0.4763 -0.4038 -0.3213
+  125SOL    HW1  374   1.512   1.443   1.548  0.3149 -0.4574 -0.8282
+  125SOL    HW2  375   1.466   1.446   1.392 -2.1551 -0.6202 -0.0979
+  126SOL     OW  376   0.258   1.284   1.770  0.0065 -0.4144  0.5772
+  126SOL    HW1  377   0.353   1.315   1.774 -0.8314  2.4141 -1.7341
+  126SOL    HW2  378   0.220   1.280   1.862  1.3817  1.3807  1.2149
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+  127SOL    HW1  380   1.071   0.977   1.905 -0.1474 -0.4441 -1.3219
+  127SOL    HW2  381   1.002   1.125   1.905 -0.2591 -0.4901  1.0084
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+  128SOL    HW1  383   1.147   1.840   1.510  0.3807  0.3607 -0.2064
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+  129SOL    HW1  386   1.136   0.301   1.036 -2.6619 -0.6537  1.6657
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+  130SOL     OW  388   1.147   0.599   0.711  0.8060  0.0441  0.5480
+  130SOL    HW1  389   1.106   0.687   0.734  0.2946 -0.0828  0.1470
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+  131SOL    HW1  392   1.819   0.812   1.162  0.6599 -1.6358 -0.2280
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+  138SOL    HW1  413   0.905   1.181   0.490 -0.5881  1.6095  1.5222
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+  141SOL    HW2  423   1.238   0.282   0.771 -0.3267 -2.0120 -2.2926
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diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/ener.edr b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/ener.edr
new file mode 100644
index 00000000..a657ae92
Binary files /dev/null and b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/ener.edr differ
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/md.log b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/md.log
new file mode 100644
index 00000000..02b442ca
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/md.log
@@ -0,0 +1,483 @@
+Log file opened on Wed Jan  3 15:00:40 2024
+Host: FAIRmat-AreaC2-Rudzinski  pid: 389844  rank ID: 0  number of ranks:  1
+                      :-) GROMACS - gmx mdrun, 2018.6 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar    Aldert van Buuren   Rudi van Drunen     Anton Feenstra  
+  Gerrit Groenhof    Aleksei Iupinov   Christoph Junghans   Anca Hamuraru   
+ Vincent Hindriksen Dimitrios Karkoulis    Peter Kasson        Jiri Kraus    
+  Carsten Kutzner      Per Larsson      Justin A. Lemkul    Viveca Lindahl  
+  Magnus Lundborg   Pieter Meulenhoff    Erik Marklund      Teemu Murtola   
+    Szilard Pall       Sander Pronk      Roland Schulz     Alexey Shvetsov  
+   Michael Shirts     Alfons Sijbers     Peter Tieleman    Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2017, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx mdrun, version 2018.6
+Executable:   /home/jfrudzinski/miniconda3/envs/martignac_2/bin/gmx
+Data prefix:  /home/jfrudzinski/miniconda3/envs/martignac_2
+Working dir:  /home/jfrudzinski/work/DEV_Examples/GRO_DEV/MD_Overview/Water/water_AA_integrators_1frame/md-vv
+Command line:
+  gmx mdrun -s water.tpr -o water.trr
+
+GROMACS version:    2018.6
+Precision:          single
+Memory model:       64 bit
+MPI library:        thread_mpi
+OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
+GPU support:        OpenCL
+SIMD instructions:  SSE2
+FFT library:        fftw-3.3.8-sse2-avx
+RDTSCP usage:       disabled
+TNG support:        enabled
+Hwloc support:      hwloc-1.11.9
+Tracing support:    disabled
+Built on:           2019-05-12 20:18:02
+Built by:           root@default-0e84dd72-7298-44a4-a670-e10728e370dd [CMAKE]
+Build OS/arch:      Linux 4.4.0-96-generic x86_64
+Build CPU vendor:   Unknown
+Build CPU brand:    Unknown
+Build CPU family:   0   Model: 0   Stepping: 0
+Build CPU features: Unknown
+C compiler:         /opt/conda/conda-bld/gromacs_1557692095347/_build_env/bin/x86_64-conda_cos6-linux-gnu-cc GNU 7.3.0
+C compiler flags:    -msse2   -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -I/home/jfrudzinski/miniconda3/envs/martignac_2/include -fdebug-prefix-map=/opt/conda/conda-bld/gromacs_1557692095347/work=/usr/local/src/conda/gromacs-2018.6 -fdebug-prefix-map=/home/jfrudzinski/miniconda3/envs/martignac_2=/usr/local/src/conda-prefix  -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
+C++ compiler:       /opt/conda/conda-bld/gromacs_1557692095347/_build_env/bin/x86_64-conda_cos6-linux-gnu-c++ GNU 7.3.0
+C++ compiler flags:  -msse2   -fvisibility-inlines-hidden -std=c++17 -fmessage-length=0 -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -I/home/jfrudzinski/miniconda3/envs/martignac_2/include -fdebug-prefix-map=/opt/conda/conda-bld/gromacs_1557692095347/work=/usr/local/src/conda/gromacs-2018.6 -fdebug-prefix-map=/home/jfrudzinski/miniconda3/envs/martignac_2=/usr/local/src/conda-prefix -std=c++11   -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
+OpenCL include dir: /home/jfrudzinski/miniconda3/envs/martignac_2/include
+OpenCL library:     /home/jfrudzinski/miniconda3/envs/martignac_2/lib/libOpenCL.so
+OpenCL version:     2.0
+
+NOTE: Detection of GPUs failed. The API reported:
+            GROMACS cannot run tasks on a GPU.
+
+Running on 1 node with total 4 cores, 8 logical cores, 0 compatible GPUs
+Hardware detected:
+  CPU info:
+    Vendor: Intel
+    Brand:  11th Gen Intel(R) Core(TM) i7-1185G7 @ 3.00GHz
+    Family: 6   Model: 140   Stepping: 1
+    Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
+    Number of AVX-512 FMA units: Cannot run AVX-512 detection - assuming 2
+  Hardware topology: Full, with devices
+    Sockets, cores, and logical processors:
+      Socket  0: [   0   4] [   1   5] [   2   6] [   3   7]
+    Numa nodes:
+      Node  0 (16138244096 bytes mem):   0   1   2   3   4   5   6   7
+      Latency:
+               0
+         0  1.00
+    Caches:
+      L1: 49152 bytes, linesize 64 bytes, assoc. 12, shared 2 ways
+      L2: 1310720 bytes, linesize 64 bytes, assoc. 20, shared 2 ways
+      L3: 12582912 bytes, linesize 64 bytes, assoc. 12, shared 8 ways
+    PCI devices:
+      0000:00:02.0  Id: 8086:9a49  Class: 0x0300  Numa: 0
+      0000:00:0e.0  Id: 8086:9a0b  Class: 0x0104  Numa: 0
+      0000:00:14.3  Id: 8086:a0f0  Class: 0x0280  Numa: 0
+      0000:00:1f.6  Id: 8086:15fb  Class: 0x0200  Numa: 0
+
+Highest SIMD level requested by all nodes in run: AVX_512
+SIMD instructions selected at compile time:       SSE2
+This program was compiled for different hardware than you are running on,
+which could influence performance.
+
+The current CPU can measure timings more accurately than the code in
+gmx mdrun was configured to use. This might affect your simulation
+speed as accurate timings are needed for load-balancing.
+Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
+Lindahl
+GROMACS: High performance molecular simulations through multi-level
+parallelism from laptops to supercomputers
+SoftwareX 1 (2015) pp. 19-25
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
+Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
+GROMACS
+In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
+Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
+GROMACS 4.5: a high-throughput and highly parallel open source molecular
+simulation toolkit
+Bioinformatics 29 (2013) pp. 845-54
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
+GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
+molecular simulation
+J. Chem. Theory Comput. 4 (2008) pp. 435-447
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
+Berendsen
+GROMACS: Fast, Flexible and Free
+J. Comp. Chem. 26 (2005) pp. 1701-1719
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+E. Lindahl and B. Hess and D. van der Spoel
+GROMACS 3.0: A package for molecular simulation and trajectory analysis
+J. Mol. Mod. 7 (2001) pp. 306-317
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+H. J. C. Berendsen, D. van der Spoel and R. van Drunen
+GROMACS: A message-passing parallel molecular dynamics implementation
+Comp. Phys. Comm. 91 (1995) pp. 43-56
+-------- -------- --- Thank You --- -------- --------
+
+Input Parameters:
+   integrator                     = md-vv
+   tinit                          = 0
+   dt                             = 0.001
+   nsteps                         = 1
+   init-step                      = 0
+   simulation-part                = 1
+   comm-mode                      = Linear
+   nstcomm                        = 1
+   bd-fric                        = 0
+   ld-seed                        = 1902240194
+   emtol                          = 10
+   emstep                         = 0.01
+   niter                          = 20
+   fcstep                         = 0
+   nstcgsteep                     = 1000
+   nbfgscorr                      = 10
+   rtpi                           = 0.05
+   nstxout                        = 1
+   nstvout                        = 1
+   nstfout                        = 1
+   nstlog                         = 1
+   nstcalcenergy                  = 1
+   nstenergy                      = 1
+   nstxout-compressed             = 0
+   compressed-x-precision         = 1000
+   cutoff-scheme                  = Verlet
+   nstlist                        = 1
+   ns-type                        = Grid
+   pbc                            = xyz
+   periodic-molecules             = false
+   verlet-buffer-tolerance        = 0.005
+   rlist                          = 0.9
+   coulombtype                    = PME
+   coulomb-modifier               = Potential-shift
+   rcoulomb-switch                = 0
+   rcoulomb                       = 0.9
+   epsilon-r                      = 1
+   epsilon-rf                     = inf
+   vdw-type                       = Cut-off
+   vdw-modifier                   = Potential-shift
+   rvdw-switch                    = 0
+   rvdw                           = 0.9
+   DispCorr                       = EnerPres
+   table-extension                = 1
+   fourierspacing                 = 0.08
+   fourier-nx                     = 24
+   fourier-ny                     = 24
+   fourier-nz                     = 24
+   pme-order                      = 6
+   ewald-rtol                     = 1e-06
+   ewald-rtol-lj                  = 0.001
+   lj-pme-comb-rule               = Geometric
+   ewald-geometry                 = 0
+   epsilon-surface                = 0
+   implicit-solvent               = No
+   gb-algorithm                   = Still
+   nstgbradii                     = 1
+   rgbradii                       = 1
+   gb-epsilon-solvent             = 80
+   gb-saltconc                    = 0
+   gb-obc-alpha                   = 1
+   gb-obc-beta                    = 0.8
+   gb-obc-gamma                   = 4.85
+   gb-dielectric-offset           = 0.009
+   sa-algorithm                   = Ace-approximation
+   sa-surface-tension             = 2.05016
+   tcoupl                         = No
+   nsttcouple                     = -1
+   nh-chain-length                = 0
+   print-nose-hoover-chain-variables = false
+   pcoupl                         = No
+   pcoupltype                     = Isotropic
+   nstpcouple                     = -1
+   tau-p                          = 1
+   compressibility (3x3):
+      compressibility[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      compressibility[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+   ref-p (3x3):
+      ref-p[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      ref-p[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+   refcoord-scaling               = No
+   posres-com (3):
+      posres-com[0]= 0.00000e+00
+      posres-com[1]= 0.00000e+00
+      posres-com[2]= 0.00000e+00
+   posres-comB (3):
+      posres-comB[0]= 0.00000e+00
+      posres-comB[1]= 0.00000e+00
+      posres-comB[2]= 0.00000e+00
+   QMMM                           = false
+   QMconstraints                  = 0
+   QMMMscheme                     = 0
+   MMChargeScaleFactor            = 1
+qm-opts:
+   ngQM                           = 0
+   constraint-algorithm           = Lincs
+   continuation                   = false
+   Shake-SOR                      = false
+   shake-tol                      = 0.0001
+   lincs-order                    = 4
+   lincs-iter                     = 1
+   lincs-warnangle                = 30
+   nwall                          = 0
+   wall-type                      = 9-3
+   wall-r-linpot                  = -1
+   wall-atomtype[0]               = -1
+   wall-atomtype[1]               = -1
+   wall-density[0]                = 0
+   wall-density[1]                = 0
+   wall-ewald-zfac                = 3
+   pull                           = false
+   awh                            = false
+   rotation                       = false
+   interactiveMD                  = false
+   disre                          = No
+   disre-weighting                = Conservative
+   disre-mixed                    = false
+   dr-fc                          = 1000
+   dr-tau                         = 0
+   nstdisreout                    = 100
+   orire-fc                       = 0
+   orire-tau                      = 0
+   nstorireout                    = 100
+   free-energy                    = no
+   cos-acceleration               = 0
+   deform (3x3):
+      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+   simulated-tempering            = false
+   swapcoords                     = no
+   userint1                       = 0
+   userint2                       = 0
+   userint3                       = 0
+   userint4                       = 0
+   userreal1                      = 0
+   userreal2                      = 0
+   userreal3                      = 0
+   userreal4                      = 0
+   applied-forces:
+     electric-field:
+       x:
+         E0                       = 0
+         omega                    = 0
+         t0                       = 0
+         sigma                    = 0
+       y:
+         E0                       = 0
+         omega                    = 0
+         t0                       = 0
+         sigma                    = 0
+       z:
+         E0                       = 0
+         omega                    = 0
+         t0                       = 0
+         sigma                    = 0
+grpopts:
+   nrdf:        1293
+   ref-t:           0
+   tau-t:           0
+annealing:          No
+annealing-npoints:           0
+   acc:	           0           0           0
+   nfreeze:           N           N           N
+   energygrp-flags[  0]: 0
+
+
+Using 1 MPI thread
+Using 8 OpenMP threads 
+
+Pinning threads with an auto-selected logical core stride of 1
+System total charge: 0.000
+Will do PME sum in reciprocal space for electrostatic interactions.
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
+A smooth particle mesh Ewald method
+J. Chem. Phys. 103 (1995) pp. 8577-8592
+-------- -------- --- Thank You --- -------- --------
+
+Using a Gaussian width (1/beta) of 0.260197 nm for Ewald
+Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-06
+Initialized non-bonded Ewald correction tables, spacing: 8.41e-04 size: 1071
+
+Long Range LJ corr.: <C6> 2.9078e-04
+Generated table with 950 data points for Ewald.
+Tabscale = 500 points/nm
+Generated table with 950 data points for LJ6.
+Tabscale = 500 points/nm
+Generated table with 950 data points for LJ12.
+Tabscale = 500 points/nm
+
+Using SIMD 4x4 nonbonded short-range kernels
+
+Using a 4x4 pair-list setup:
+  updated every 1 steps, buffer 0.000 nm, rlist 0.900 nm
+
+Using geometric Lennard-Jones combination rule
+
+Removing pbc first time
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+S. Miyamoto and P. A. Kollman
+SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
+Water Models
+J. Comp. Chem. 13 (1992) pp. 952-962
+-------- -------- --- Thank You --- -------- --------
+
+
+Intra-simulation communication will occur every 1 steps.
+Center of mass motion removal mode is Linear
+We have the following groups for center of mass motion removal:
+  0:  rest
+There are: 648 Atoms
+
+Constraining the starting coordinates (step 0)
+RMS relative constraint deviation after constraining: 0.00e+00
+Initial temperature: 298.999 K
+
+Started mdrun on rank 0 Wed Jan  3 15:00:41 2024
+           Step           Time
+              0        0.00000
+
+   Energies (kJ/mol)
+        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.      Potential
+    1.98181e+03   -1.08747e+02   -1.21912e+04    1.28385e+02   -1.01898e+04
+    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
+    1.60721e+03   -8.58255e+03    2.98999e+02   -2.80811e+02   -5.26261e+02
+
+           Step           Time
+              1        0.00100
+
+Writing checkpoint, step 1 at Wed Jan  3 15:00:41 2024
+
+
+   Energies (kJ/mol)
+        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.      Potential
+    1.97910e+03   -1.08747e+02   -1.21940e+04    1.25188e+02   -1.01984e+04
+    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
+    1.61583e+03   -8.58260e+03    3.00603e+02   -2.80811e+02   -5.72191e+02
+
+	<======  ###############  ==>
+	<====  A V E R A G E S  ====>
+	<==  ###############  ======>
+
+	Statistics over 2 steps using 2 frames
+
+   Energies (kJ/mol)
+        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.      Potential
+    1.98045e+03   -1.08747e+02   -1.21926e+04    1.26787e+02   -1.01941e+04
+    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
+    1.61152e+03   -8.58257e+03    2.99801e+02   -2.80811e+02   -5.49226e+02
+
+   Total Virial (kJ/mol)
+    6.63185e+02    1.15696e+02    1.47088e+02
+    1.16501e+02    5.71502e+02   -7.05956e+00
+    1.47482e+02   -6.82181e+00    6.96392e+02
+
+   Pressure (bar)
+   -7.55702e+02   -5.09752e+02   -6.18004e+02
+   -5.13902e+02   -3.57840e+02    7.75691e+01
+   -6.20032e+02    7.63433e+01   -5.34135e+02
+
+
+	M E G A - F L O P S   A C C O U N T I N G
+
+ NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
+ RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
+ W3=SPC/TIP3p  W4=TIP4p (single or pairs)
+ V&F=Potential and force  V=Potential only  F=Force only
+
+ Computing:                               M-Number         M-Flops  % Flops
+-----------------------------------------------------------------------------
+ Pair Search distance check               0.304450           2.740     8.5
+ NxN QSTab Elec. + LJ [V&F]               0.205992          12.154    37.9
+ NxN QSTab Elec. [V&F]                    0.198216           8.127    25.3
+ Calc Weights                             0.003888           0.140     0.4
+ Spread Q Bspline                         0.279936           0.560     1.7
+ Gather F Bspline                         0.279936           1.680     5.2
+ 3D-FFT                                   0.760588           6.085    19.0
+ Solve PME                                0.001152           0.074     0.2
+ Shift-X                                  0.001296           0.008     0.0
+ Virial                                   0.001386           0.025     0.1
+ Stop-CM                                  0.001944           0.019     0.1
+ Calc-Ekin                                0.001296           0.035     0.1
+ Constraint-V                             0.001296           0.010     0.0
+ Constraint-Vir                           0.001296           0.031     0.1
+ Settle                                   0.001296           0.419     1.3
+-----------------------------------------------------------------------------
+ Total                                                      32.106   100.0
+-----------------------------------------------------------------------------
+
+
+     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G
+
+On 1 MPI rank, each using 8 OpenMP threads
+
+ Computing:          Num   Num      Call    Wall time         Giga-Cycles
+                     Ranks Threads  Count      (s)         total sum    %
+-----------------------------------------------------------------------------
+ Neighbor search        1    8          2       0.001          0.011   1.2
+ Force                  1    8          2       0.000          0.004   0.4
+ PME mesh               1    8          2       0.000          0.005   0.5
+ NB X/F buffer ops.     1    8          2       0.000          0.000   0.0
+ Write traj.            1    8          2       0.039          0.559  62.1
+ Update                 1    8          8       0.021          0.310  34.4
+ Constraints            1    8          4       0.000          0.000   0.0
+ Rest                                           0.001          0.012   1.4
+-----------------------------------------------------------------------------
+ Total                                          0.062          0.901 100.0
+-----------------------------------------------------------------------------
+ Breakdown of PME mesh computation
+-----------------------------------------------------------------------------
+ PME spread             1    8          2       0.000          0.002   0.2
+ PME gather             1    8          2       0.000          0.001   0.1
+ PME 3D-FFT             1    8          4       0.000          0.001   0.1
+ PME solve Elec         1    8          2       0.000          0.000   0.1
+-----------------------------------------------------------------------------
+
+               Core t (s)   Wall t (s)        (%)
+       Time:        0.499        0.062      800.0
+                 (ns/day)    (hour/ns)
+Performance:        2.770        8.665
+Finished mdrun on rank 0 Wed Jan  3 15:00:41 2024
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/mdout.mdp b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/mdout.mdp
new file mode 100644
index 00000000..6e80948e
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/mdout.mdp
@@ -0,0 +1,353 @@
+;
+;	File 'mdout.mdp' was generated
+;	By user: jfrudzinski (1000)
+;	On host: FAIRmat-AreaC2-Rudzinski
+;	At date: Wed Jan  3 15:00:40 2024
+;
+;	Created by:
+;	                     :-) GROMACS - gmx grompp, 2018.6 (-:
+;	
+;	Executable:   /home/jfrudzinski/miniconda3/envs/martignac_2/bin/gmx
+;	Data prefix:  /home/jfrudzinski/miniconda3/envs/martignac_2
+;	Working dir:  /home/jfrudzinski/work/DEV_Examples/GRO_DEV/MD_Overview/Water/water_AA_integrators_1frame/md-vv
+;	Command line:
+;	  gmx grompp -f water.298.mdp -c water.confout.gro -p water.top -o water.tpr
+
+; VARIOUS PREPROCESSING OPTIONS
+; Preprocessor information: use cpp syntax.
+; e.g.: -I/home/joe/doe -I/home/mary/roe
+include                  = -I/gpfs/work/jfr148/pkg/gromacs-4.0.7/share/top/
+; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)
+define                   = 
+
+; RUN CONTROL PARAMETERS
+integrator               = md-vv
+; Start time and timestep in ps
+tinit                    = 0.0
+dt                       = 0.001
+nsteps                   = 1
+; For exact run continuation or redoing part of a run
+init-step                = 0
+; Part index is updated automatically on checkpointing (keeps files separate)
+simulation-part          = 1
+; mode for center of mass motion removal
+comm-mode                = linear
+; number of steps for center of mass motion removal
+nstcomm                  = 1
+; group(s) for center of mass motion removal
+comm-grps                = 
+
+; LANGEVIN DYNAMICS OPTIONS
+; Friction coefficient (amu/ps) and random seed
+bd-fric                  = 0
+ld-seed                  = -1
+
+; ENERGY MINIMIZATION OPTIONS
+; Force tolerance and initial step-size
+emtol                    = 10
+emstep                   = 0.01
+; Max number of iterations in relax-shells
+niter                    = 20
+; Step size (ps^2) for minimization of flexible constraints
+fcstep                   = 0
+; Frequency of steepest descents steps when doing CG
+nstcgsteep               = 1000
+nbfgscorr                = 10
+
+; TEST PARTICLE INSERTION OPTIONS
+rtpi                     = 0.05
+
+; OUTPUT CONTROL OPTIONS
+; Output frequency for coords (x), velocities (v) and forces (f)
+nstxout                  = 1
+nstvout                  = 1
+nstfout                  = 1
+; Output frequency for energies to log file and energy file
+nstlog                   = 1
+nstcalcenergy            = 100
+nstenergy                = 1
+; Output frequency and precision for .xtc file
+nstxout-compressed       = 0
+compressed-x-precision   = 1000
+; This selects the subset of atoms for the compressed
+; trajectory file. You can select multiple groups. By
+; default, all atoms will be written.
+compressed-x-grps        = 
+; Selection of energy groups
+energygrps               = System
+
+; NEIGHBORSEARCHING PARAMETERS
+; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups)
+cutoff-scheme            = Verlet
+; nblist update frequency
+nstlist                  = 1
+; ns algorithm (simple or grid)
+ns_type                  = grid
+; Periodic boundary conditions: xyz, no, xy
+pbc                      = xyz
+periodic-molecules       = no
+; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom,
+; a value of -1 means: use rlist
+verlet-buffer-tolerance  = 0.005
+; nblist cut-off        
+rlist                    = 0.9
+; long-range cut-off for switched potentials
+
+; OPTIONS FOR ELECTROSTATICS AND VDW
+; Method for doing electrostatics
+coulombtype              = PME
+coulomb-modifier         = Potential-shift-Verlet
+rcoulomb-switch          = 0
+rcoulomb                 = 0.9
+; Relative dielectric constant for the medium and the reaction field
+epsilon-r                = 1
+epsilon-rf               = 0
+; Method for doing Van der Waals
+vdwtype                  = cutoff
+vdw-modifier             = Potential-shift-Verlet
+; cut-off lengths       
+rvdw-switch              = 0
+rvdw                     = 0.9
+; Apply long range dispersion corrections for Energy and Pressure
+DispCorr                 = EnerPres
+; Extension of the potential lookup tables beyond the cut-off
+table-extension          = 1
+; Separate tables between energy group pairs
+energygrp-table          = 
+; Spacing for the PME/PPPM FFT grid
+fourierspacing           = 0.08
+; FFT grid size, when a value is 0 fourierspacing will be used
+fourier-nx               = 0
+fourier-ny               = 0
+fourier-nz               = 0
+; EWALD/PME/PPPM parameters
+pme_order                = 6
+ewald_rtol               = 1e-06
+ewald-rtol-lj            = 0.001
+lj-pme-comb-rule         = Geometric
+ewald-geometry           = 3d
+epsilon-surface          = 0
+
+; IMPLICIT SOLVENT ALGORITHM
+implicit-solvent         = No
+
+; GENERALIZED BORN ELECTROSTATICS
+; Algorithm for calculating Born radii
+gb-algorithm             = Still
+; Frequency of calculating the Born radii inside rlist
+nstgbradii               = 1
+; Cutoff for Born radii calculation; the contribution from atoms
+; between rlist and rgbradii is updated every nstlist steps
+rgbradii                 = 1
+; Dielectric coefficient of the implicit solvent
+gb-epsilon-solvent       = 80
+; Salt concentration in M for Generalized Born models
+gb-saltconc              = 0
+; Scaling factors used in the OBC GB model. Default values are OBC(II)
+gb-obc-alpha             = 1
+gb-obc-beta              = 0.8
+gb-obc-gamma             = 4.85
+gb-dielectric-offset     = 0.009
+sa-algorithm             = Ace-approximation
+; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA
+; The value -1 will set default value for Still/HCT/OBC GB-models.
+sa-surface-tension       = -1
+
+; OPTIONS FOR WEAK COUPLING ALGORITHMS
+; Temperature coupling  
+tcoupl                   = No
+nsttcouple               = -1
+nh-chain-length          = 10
+print-nose-hoover-chain-variables = no
+; Groups to couple separately
+tc_grps                  = System
+; Time constant (ps) and reference temperature (K)
+tau_t                    = 0.5
+ref_t                    = 298
+; pressure coupling     
+pcoupl                   = No
+pcoupltype               = Isotropic
+nstpcouple               = -1
+; Time constant (ps), compressibility (1/bar) and reference P (bar)
+tau-p                    = 1
+compressibility          = 
+ref-p                    = 
+; Scaling of reference coordinates, No, All or COM
+refcoord-scaling         = No
+
+; OPTIONS FOR QMMM calculations
+QMMM                     = no
+; Groups treated Quantum Mechanically
+QMMM-grps                = 
+; QM method             
+QMmethod                 = 
+; QMMM scheme           
+QMMMscheme               = normal
+; QM basisset           
+QMbasis                  = 
+; QM charge             
+QMcharge                 = 
+; QM multiplicity       
+QMmult                   = 
+; Surface Hopping       
+SH                       = 
+; CAS space options     
+CASorbitals              = 
+CASelectrons             = 
+SAon                     = 
+SAoff                    = 
+SAsteps                  = 
+; Scale factor for MM charges
+MMChargeScaleFactor      = 1
+
+; SIMULATED ANNEALING  
+; Type of annealing for each temperature group (no/single/periodic)
+annealing                = 
+; Number of time points to use for specifying annealing in each group
+annealing-npoints        = 
+; List of times at the annealing points for each group
+annealing-time           = 
+; Temp. at each annealing point, for each group.
+annealing-temp           = 
+
+; GENERATE VELOCITIES FOR STARTUP RUN
+gen_vel                  = yes
+gen_temp                 = 298
+gen_seed                 = 173529
+
+; OPTIONS FOR BONDS    
+constraints              = none
+; Type of constraint algorithm
+constraint-algorithm     = Lincs
+; Do not constrain the start configuration
+continuation             = no
+; Use successive overrelaxation to reduce the number of shake iterations
+Shake-SOR                = no
+; Relative tolerance of shake
+shake-tol                = 0.0001
+; Highest order in the expansion of the constraint coupling matrix
+lincs-order              = 4
+; Number of iterations in the final step of LINCS. 1 is fine for
+; normal simulations, but use 2 to conserve energy in NVE runs.
+; For energy minimization with constraints it should be 4 to 8.
+lincs-iter               = 1
+; Lincs will write a warning to the stderr if in one step a bond
+; rotates over more degrees than
+lincs-warnangle          = 30
+; Convert harmonic bonds to morse potentials
+morse                    = no
+
+; ENERGY GROUP EXCLUSIONS
+; Pairs of energy groups for which all non-bonded interactions are excluded
+energygrp-excl           = 
+
+; WALLS                
+; Number of walls, type, atom types, densities and box-z scale factor for Ewald
+nwall                    = 0
+wall-type                = 9-3
+wall-r-linpot            = -1
+wall-atomtype            = 
+wall-density             = 
+wall-ewald-zfac          = 3
+
+; COM PULLING          
+pull                     = no
+
+; AWH biasing          
+awh                      = no
+
+; ENFORCED ROTATION    
+; Enforced rotation: No or Yes
+rotation                 = no
+
+; Group to display and/or manipulate in interactive MD session
+IMD-group                = 
+
+; NMR refinement stuff 
+; Distance restraints type: No, Simple or Ensemble
+disre                    = No
+; Force weighting of pairs in one distance restraint: Conservative or Equal
+disre-weighting          = Conservative
+; Use sqrt of the time averaged times the instantaneous violation
+disre-mixed              = no
+disre-fc                 = 1000
+disre-tau                = 0
+; Output frequency for pair distances to energy file
+nstdisreout              = 100
+; Orientation restraints: No or Yes
+orire                    = no
+; Orientation restraints force constant and tau for time averaging
+orire-fc                 = 0
+orire-tau                = 0
+orire-fitgrp             = 
+; Output frequency for trace(SD) and S to energy file
+nstorireout              = 100
+
+; Free energy variables
+free-energy              = no
+couple-moltype           = 
+couple-lambda0           = vdw-q
+couple-lambda1           = vdw-q
+couple-intramol          = no
+init-lambda              = -1
+init-lambda-state        = -1
+delta-lambda             = 0
+nstdhdl                  = 50
+fep-lambdas              = 
+mass-lambdas             = 
+coul-lambdas             = 
+vdw-lambdas              = 
+bonded-lambdas           = 
+restraint-lambdas        = 
+temperature-lambdas      = 
+calc-lambda-neighbors    = 1
+init-lambda-weights      = 
+dhdl-print-energy        = no
+sc-alpha                 = 0
+sc-power                 = 1
+sc-r-power               = 6
+sc-sigma                 = 0.3
+sc-coul                  = no
+separate-dhdl-file       = yes
+dhdl-derivatives         = yes
+dh_hist_size             = 0
+dh_hist_spacing          = 0.1
+
+; Non-equilibrium MD stuff
+acc-grps                 = 
+accelerate               = 
+freezegrps               = 
+freezedim                = 
+cos-acceleration         = 0
+deform                   = 
+
+; simulated tempering variables
+simulated-tempering      = no
+simulated-tempering-scaling = geometric
+sim-temp-low             = 300
+sim-temp-high            = 300
+
+; Ion/water position swapping for computational electrophysiology setups
+; Swap positions along direction: no, X, Y, Z
+swapcoords               = no
+adress                   = no
+
+; User defined thingies
+user1-grps               = 
+user2-grps               = 
+userint1                 = 0
+userint2                 = 0
+userint3                 = 0
+userint4                 = 0
+userreal1                = 0
+userreal2                = 0
+userreal3                = 0
+userreal4                = 0
+; Electric fields
+; Format for electric-field-x, etc. is: four real variables:
+; amplitude (V/nm), frequency omega (1/ps), time for the pulse peak (ps),
+; and sigma (ps) width of the pulse. Omega = 0 means static field,
+; sigma = 0 means no pulse, leaving the field to be a cosine function.
+electric-field-x         = 0 0 0 0
+electric-field-y         = 0 0 0 0
+electric-field-z         = 0 0 0 0
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/state.cpt b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/state.cpt
new file mode 100644
index 00000000..3e9e8cb1
Binary files /dev/null and b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/state.cpt differ
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/water.298.mdp b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/water.298.mdp
new file mode 100644
index 00000000..354c2e0a
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/water.298.mdp
@@ -0,0 +1,52 @@
+; Preprocessing
+include             = -I/gpfs/work/jfr148/pkg/gromacs-4.0.7/share/top/
+
+; Run Control
+integrator          =  md-vv
+tinit               =  0.0
+dt                  =  0.001	; 1.0 fs
+nsteps              =  1	; 20 ns	
+nstcomm             =  1   	; no. steps between removing com motion
+comm-mode	    =  linear	; remove com translation
+
+; Output Control
+nstxout	            =  1	; no. steps between printing coords to trr file => 1ps
+nstvout             =  1     ; no. steps between printing veloc  to trr file
+nstfout             =  1     ; no. steps between printing forces to trr file => 1ps
+nstlog              =  1     ; no. steps between printing energy to log file => 1ps
+nstenergy           =  1     ; no. steps between printing energy to edr file => 1ps
+nstxtcout           =  0        ; no. stpes between printing coords to xtc file
+energygrps          =  System   ; groups for writing energy file    
+
+; Neighbor searching
+nstlist             =  1	; update neighbor list every step
+ns_type             =  grid	; check neighbor list using grid
+rlist               =  0.9	; cutoff distance (nm) for short-range neighbor list
+
+; Electrostatics and VdW
+coulombtype         =  PME	; fast particle-mesh ewald electrostatics
+rcoulomb            =  0.9	; distance for the Coulomb cut-off
+vdwtype	            =  cutoff	; truncated LJ interactions
+rvdw		    =  0.9 	; distance for LJ cut-off
+DispCorr	    =  EnerPres	; apply long range disp. correct. for Energy/Pres
+fourierspacing	    =  0.08	; max grid spacing fr FFT grid in PME
+pme_order	    =  6 	; interpolation order for PME
+ewald_rtol	    =  1e-06	; relative strength of direct potential at cutoff
+optimize_fft	    =  yes	; optimize fft_grids
+
+; Temperature Coupling
+;tcoupl	            =  nose-hoover	; nose-hoover for correct ensemble
+tc_grps             =  System           ; groups to couple separtly to temp. bath
+tau_t               =  0.5 		; time constant for coupling
+ref_t		    =  298  		; ref. temperature for coupling
+
+; Velocity generation
+gen_vel             =  yes              ; generate velocities with Max. dist.
+gen_temp            =  298              ; temp. for Max. dist.
+gen_seed            =  173529           ; for random number generator
+
+; Pressure coupling
+;pcoupl                   = Parrinello-Rahman
+;tau-p                    = 5.0
+;compressibility          = 7.4e-5
+;ref-p                    = 1.0
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/water.confout.gro b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/water.confout.gro
new file mode 100644
index 00000000..0244d504
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/water.confout.gro
@@ -0,0 +1,651 @@
+spce water
+  648
+    1SOL     OW    1   0.427   0.087   1.634  0.0670  0.6261 -0.3260
+    1SOL    HW1    2   0.352   0.153   1.636 -0.6525 -0.2083  0.2628
+    1SOL    HW2    3   0.394  -0.001   1.600  1.0005  0.5272 -1.0056
+    2SOL     OW    4   0.365   0.990   0.648  0.2321 -0.9063 -0.2980
+    2SOL    HW1    5   0.377   0.914   0.584 -0.7093 -1.6057  0.3416
+    2SOL    HW2    6   0.274   1.030   0.635 -0.0303 -1.1620  0.7020
+    3SOL     OW    7   1.293   1.628   1.682  0.0780  0.2611 -0.6033
+    3SOL    HW1    8   1.334   1.698   1.741  0.7308 -0.2019 -0.4969
+    3SOL    HW2    9   1.365   1.565   1.651 -0.3690  0.1198 -1.3618
+    4SOL     OW   10   0.922   1.027   1.587 -0.3854 -0.0836  0.3470
+    4SOL    HW1   11   0.948   1.121   1.565  0.9210 -0.3821  0.5298
+    4SOL    HW2   12   0.938   1.009   1.684 -0.7039 -0.4697  0.3326
+    5SOL     OW   13   0.871   1.326   0.395 -0.6365  0.2971  0.0566
+    5SOL    HW1   14   0.954   1.367   0.432 -0.7776 -1.1407  2.0646
+    5SOL    HW2   15   0.792   1.382   0.422 -0.5051  0.5885 -0.1623
+    6SOL     OW   16   0.300   0.863   0.124 -0.1337 -0.5286  0.6475
+    6SOL    HW1   17   0.252   0.908   0.049 -1.0561  1.0342  2.1570
+    6SOL    HW2   18   0.299   0.922   0.205  1.6716 -1.7891  1.6154
+    7SOL     OW   19   1.513   1.574   0.937  0.3489 -0.4140 -0.5038
+    7SOL    HW1   20   1.574   1.495   0.937 -0.2476 -0.8879  0.6897
+    7SOL    HW2   21   1.443   1.562   1.007 -0.3960  0.6801 -1.0436
+    8SOL     OW   22   1.705   1.514   1.173 -0.1728 -0.3886 -0.3651
+    8SOL    HW1   23   1.786   1.568   1.155  0.1740 -1.0345 -0.7801
+    8SOL    HW2   24   1.624   1.573   1.176  0.3017  0.2413 -0.0157
+    9SOL     OW   25   1.346   0.399   0.374 -0.2217 -0.0023 -0.6622
+    9SOL    HW1   26   1.268   0.405   0.436  1.0405  0.9231  0.8953
+    9SOL    HW2   27   1.332   0.325   0.308 -1.4615 -1.1888  0.9146
+   10SOL     OW   28   1.416   0.982   1.613 -0.4443 -0.1641 -0.9839
+   10SOL    HW1   29   1.364   0.897   1.617 -0.1396 -0.3256 -0.3383
+   10SOL    HW2   30   1.382   1.039   1.538 -2.3322  0.2276  0.1171
+   11SOL     OW   31   0.580   1.437   1.073 -0.2645 -0.1773 -0.3312
+   11SOL    HW1   32   0.642   1.499   1.121  0.2129  1.8158 -3.4048
+   11SOL    HW2   33   0.588   1.451   0.975 -1.7990 -3.5997 -1.0257
+   12SOL     OW   34   0.427   0.541   0.668  0.3481  0.7721  0.0708
+   12SOL    HW1   35   0.377   0.511   0.588 -0.3644  2.2390 -0.0381
+   12SOL    HW2   36   0.375   0.611   0.717  0.5845 -0.3903  2.0411
+   13SOL     OW   37   1.496   0.946   1.174 -1.1781 -0.4731  0.1821
+   13SOL    HW1   38   1.552   0.866   1.151 -1.0533 -0.6283  1.0416
+   13SOL    HW2   39   1.463   0.988   1.089  2.8701  1.5463 -0.5222
+   14SOL     OW   40   1.416   1.196   0.728 -0.3722 -0.4588  0.0386
+   14SOL    HW1   41   1.405   1.294   0.711  0.6383 -0.0701  1.5692
+   14SOL    HW2   42   1.483   1.159   0.663  1.3291  0.4366  1.2514
+   15SOL     OW   43   0.619   0.002   0.834  0.7133 -0.2925 -0.1190
+   15SOL    HW1   44   0.573  -0.007   0.922  1.7589  0.6710  0.5447
+   15SOL    HW2   45   0.569   0.066   0.776  1.3074  0.9132  0.6769
+   16SOL     OW   46   1.846   0.346   0.269 -0.1925 -0.3968  0.0159
+   16SOL    HW1   47   1.760   0.391   0.293 -0.9099 -0.9936 -1.4032
+   16SOL    HW2   48   1.885   0.303   0.350 -1.8304 -1.1379  0.4206
+   17SOL     OW   49   0.693   0.116   1.700 -0.6480 -0.3964  0.0768
+   17SOL    HW1   50   0.692   0.123   1.800 -0.4937  3.7620 -0.1259
+   17SOL    HW2   51   0.599   0.117   1.666 -0.6608 -0.0908  0.1170
+   18SOL     OW   52   0.456   1.026   1.253  0.0076  0.5492 -0.4187
+   18SOL    HW1   53   0.483   1.101   1.314 -1.2425  0.8447 -0.2137
+   18SOL    HW2   54   0.375   0.980   1.291 -0.9817  0.9408 -2.0289
+   19SOL     OW   55   1.527   1.386   1.709  0.4604  0.9018  0.3604
+   19SOL    HW1   56   1.603   1.419   1.764  1.0192  0.4291 -0.1245
+   19SOL    HW2   57   1.502   1.293   1.738  0.0285  1.0746  0.5546
+   20SOL     OW   58   1.005   0.850   1.021  0.1355 -0.5359 -0.7402
+   20SOL    HW1   59   0.985   0.762   1.063 -3.2822  0.8645  0.8087
+   20SOL    HW2   60   0.996   0.843   0.922  0.1796 -1.9654 -0.6546
+   21SOL     OW   61   0.847   0.985   0.318 -0.3657  0.1897 -0.1920
+   21SOL    HW1   62   0.779   1.048   0.280  0.4283  0.3906 -1.3311
+   21SOL    HW2   63   0.829   0.971   0.415  0.0501  3.0261  0.3556
+   22SOL     OW   64   1.736   1.128   0.100 -0.0334  0.2351  0.2388
+   22SOL    HW1   65   1.733   1.056   0.170 -0.6283  0.4721  0.4550
+   22SOL    HW2   66   1.707   1.090   0.012  0.1957  0.0744  0.2292
+   23SOL     OW   67   1.674   0.501   0.733  0.2174 -0.2414 -0.5442
+   23SOL    HW1   68   1.652   0.438   0.658 -0.7330 -1.1733  0.4895
+   23SOL    HW2   69   1.754   0.555   0.709  1.5458 -2.4026 -1.1449
+   24SOL     OW   70   1.556   1.730   1.574  0.1115  0.8356 -0.3735
+   24SOL    HW1   71   1.655   1.719   1.580 -0.1854 -2.1308 -0.3894
+   24SOL    HW2   72   1.516   1.651   1.529 -2.0700  3.1642 -2.7110
+   25SOL     OW   73   0.253   1.337   1.345 -0.2789 -0.5652 -0.0727
+   25SOL    HW1   74   0.330   1.298   1.395  0.2003  0.0443 -0.3309
+   25SOL    HW2   75   0.284   1.416   1.292 -1.3942  0.7354  1.1589
+   26SOL     OW   76   1.446   1.139   0.410  0.1182  0.1211  0.0539
+   26SOL    HW1   77   1.392   1.177   0.334 -0.4896 -0.2493  0.2996
+   26SOL    HW2   78   1.477   1.047   0.386  2.4009  1.1046 -0.9327
+   27SOL     OW   79   1.225   1.804   0.579  0.0589 -0.4474 -0.5554
+   27SOL    HW1   80   1.159   1.878   0.590  0.5296 -0.0090 -0.6857
+   27SOL    HW2   81   1.185   1.718   0.611 -0.4339 -0.1110 -0.2791
+   28SOL     OW   82   1.697   1.262   1.165  0.1616 -0.2671 -0.5062
+   28SOL    HW1   83   1.787   1.226   1.190 -0.6172 -1.9886 -0.1528
+   28SOL    HW2   84   1.699   1.362   1.171  2.1036 -0.2741 -0.6882
+   29SOL     OW   85   0.580   0.785   1.158  0.1434  0.1938  0.7586
+   29SOL    HW1   86   0.607   0.804   1.064 -2.4326  0.3370  0.0057
+   29SOL    HW2   87   0.538   0.866   1.198 -0.8218 -0.5404  1.2630
+   30SOL     OW   88   0.189   1.181   0.904  0.2382  0.0057 -0.7397
+   30SOL    HW1   89   0.275   1.190   0.955  0.5824  0.3086 -1.3807
+   30SOL    HW2   90   0.158   1.086   0.909  1.0241 -0.2774 -1.1673
+   31SOL     OW   91   0.072   1.404   0.836 -0.1656 -0.0125 -0.7989
+   31SOL    HW1   92   0.110   1.313   0.847  1.7058  1.0723  2.4899
+   31SOL    HW2   93  -0.022   1.406   0.869  0.0233 -0.5983 -0.2238
+   32SOL     OW   94   0.994   1.652   1.766  0.2522 -0.4047  0.0343
+   32SOL    HW1   95   1.051   1.607   1.697 -0.2973 -0.5997 -0.2926
+   32SOL    HW2   96   1.043   1.730   1.803  0.4879 -0.1974 -0.7016
+   33SOL     OW   97   1.853   0.024   0.098 -0.2847  0.1747 -0.1183
+   33SOL    HW1   98   1.766   0.073   0.099 -0.6779 -0.4934 -0.8904
+   33SOL    HW2   99   1.835  -0.075   0.097  0.4902  0.0112  0.8744
+   34SOL     OW  100   1.170   1.086   0.680  0.0753  0.0095  0.1841
+   34SOL    HW1  101   1.115   1.123   0.755  0.5971 -0.9247  1.0379
+   34SOL    HW2  102   1.267   1.108   0.697  0.4688 -2.2108  1.0141
+   35SOL     OW  103   0.159   0.674   1.029 -0.1130 -0.3571  0.3405
+   35SOL    HW1  104   0.099   0.599   1.000  0.0819 -0.4002  0.0463
+   35SOL    HW2  105   0.174   0.669   1.128  1.0819 -1.5645  0.1158
+   36SOL     OW  106   1.539   0.232   0.864  0.0781  0.7841  0.4930
+   36SOL    HW1  107   1.515   0.136   0.852  2.7147  0.1927 -0.5728
+   36SOL    HW2  108   1.467   0.290   0.827  0.2742 -0.8550 -2.5990
+   37SOL     OW  109   0.606   1.535   1.647  0.0758  0.2332 -0.1110
+   37SOL    HW1  110   0.510   1.557   1.664  0.6304  1.6669  1.3799
+   37SOL    HW2  111   0.657   1.620   1.630  1.3036 -0.4010  0.3394
+   38SOL     OW  112   0.165   0.204   1.527  0.0347 -0.3295  0.3156
+   38SOL    HW1  113   0.106   0.271   1.483  1.5375  0.3820 -0.6523
+   38SOL    HW2  114   0.144   0.200   1.625 -1.4394  0.0703  0.0301
+   39SOL     OW  115   1.008   0.126   0.568  0.6644  0.1696 -0.0451
+   39SOL    HW1  116   0.948   0.175   0.631  0.7813 -0.3740  0.4884
+   39SOL    HW2  117   0.955   0.063   0.511  0.3475  1.7404 -1.5498
+   40SOL     OW  118   1.113   1.270   1.543 -0.4194 -0.2896  0.5231
+   40SOL    HW1  119   1.182   1.281   1.615 -0.5404 -1.0558  0.7643
+   40SOL    HW2  120   1.149   1.212   1.471 -0.6018 -0.1994  0.3587
+   41SOL     OW  121   1.840   0.850   1.757  0.0431  0.1977  0.1372
+   41SOL    HW1  122   1.771   0.921   1.742  0.7513  1.1278  1.1636
+   41SOL    HW2  123   1.931   0.891   1.751  0.5088 -0.9906 -1.0285
+   42SOL     OW  124   1.205   0.990   1.178 -0.1728 -0.4757 -0.4220
+   42SOL    HW1  125   1.136   0.927   1.143 -1.3646  1.0464 -0.8943
+   42SOL    HW2  126   1.268   1.014   1.104 -0.6916  0.1296 -0.6784
+   43SOL     OW  127   1.124   0.665   0.133  0.0444  0.2425 -0.2427
+   43SOL    HW1  128   1.071   0.641   0.052  0.5546 -2.0152  0.0491
+   43SOL    HW2  129   1.115   0.593   0.201  0.8906  1.3716  1.1006
+   44SOL     OW  130   0.534   0.703   0.186 -0.3697  0.0351  0.2020
+   44SOL    HW1  131   0.449   0.752   0.168 -1.0894 -1.5779 -0.9710
+   44SOL    HW2  132   0.592   0.705   0.104 -1.1989 -2.5506 -0.5152
+   45SOL     OW  133   1.027   1.549   0.892 -0.2448  0.4771  0.0513
+   45SOL    HW1  134   0.966   1.484   0.937  0.8955 -0.6599 -0.0088
+   45SOL    HW2  135   1.115   1.551   0.941  0.0395  1.3311 -0.4753
+   46SOL     OW  136   1.330   1.741   1.237 -0.1060  0.1093 -0.1405
+   46SOL    HW1  137   1.318   1.833   1.200 -0.4374  0.6652  1.3263
+   46SOL    HW2  138   1.299   1.738   1.332  0.8387 -1.2706  0.1484
+   47SOL     OW  139   0.996   0.759   1.530 -0.3155 -0.5500 -0.5680
+   47SOL    HW1  140   0.969   0.855   1.525  0.2069 -0.4145 -0.8532
+   47SOL    HW2  141   0.961   0.709   1.451  0.2965 -0.3632 -0.9638
+   48SOL     OW  142   1.023   1.828   0.220  0.2151  0.0835  0.1991
+   48SOL    HW1  143   0.984   1.912   0.258 -0.2304 -0.0974  0.1509
+   48SOL    HW2  144   1.081   1.851   0.142  0.1833  0.3573  0.2536
+   49SOL     OW  145   1.500   0.128   1.413 -0.3093 -0.0861  0.1930
+   49SOL    HW1  146   1.447   0.143   1.329 -0.0322  0.3610  0.0978
+   49SOL    HW2  147   1.510   0.030   1.429  0.7653 -0.1870 -1.0134
+   50SOL     OW  148   1.012   1.116   0.886  0.7753 -0.8202  0.4489
+   50SOL    HW1  149   0.995   1.052   0.961  0.1481  1.5354  2.3764
+   50SOL    HW2  150   0.969   1.204   0.906  1.6253  0.2495 -2.1372
+   51SOL     OW  151   0.711   0.119   0.415  0.2407 -0.4671  0.0931
+   51SOL    HW1  152   0.775   0.189   0.446 -0.6712 -0.5340  2.1805
+   51SOL    HW2  153   0.618   0.156   0.416  0.1871 -0.4348 -2.7114
+   52SOL     OW  154   1.410   1.445   0.230 -0.5602  0.3355 -0.2684
+   52SOL    HW1  155   1.357   1.525   0.259 -2.1262 -0.4853 -0.8229
+   52SOL    HW2  156   1.349   1.367   0.216  0.9497 -0.9746  0.2713
+   53SOL     OW  157   1.658   0.375   1.825 -0.1646  0.0455  0.0327
+   53SOL    HW1  158   1.623   0.372   1.732  0.4965 -2.2300 -0.1709
+   53SOL    HW2  159   1.754   0.404   1.823 -0.1873  0.1221  0.0282
+   54SOL     OW  160   0.690   0.449   0.985  0.2186  0.2107  0.1855
+   54SOL    HW1  161   0.720   0.542   0.965  0.5246 -0.0781 -0.7121
+   54SOL    HW2  162   0.590   0.447   0.993  0.2648  0.7387  0.8594
+   55SOL     OW  163   1.423   0.526   1.363  0.0616 -0.5011 -0.1182
+   55SOL    HW1  164   1.416   0.434   1.400 -0.1965 -0.3031  0.3342
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+   57SOL    HW1  170  -0.027   0.379   0.520  0.2164  0.2046  0.8419
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+   59SOL    HW1  176   0.648   0.716   0.339  1.0170  0.3268 -1.0725
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+  127SOL     OW  379   1.019   1.042   1.851  0.1462  0.6944 -0.3118
+  127SOL    HW1  380   1.071   0.977   1.907  0.9426  0.8902 -0.8054
+  127SOL    HW2  381   1.002   1.125   1.904 -2.6946 -0.7075  1.0385
+  128SOL     OW  382   1.215   1.775   1.477  0.0184  0.3928 -0.3664
+  128SOL    HW1  383   1.146   1.840   1.511  0.7754  0.4101  1.1960
+  128SOL    HW2  384   1.268   1.740   1.554  0.7361 -0.8105 -1.3885
+  129SOL     OW  385   1.173   0.348   1.116  0.1534 -0.2775  0.4033
+  129SOL    HW1  386   1.139   0.302   1.034  1.5307 -0.0763 -0.2961
+  129SOL    HW2  387   1.248   0.295   1.155  0.5604  0.4560  0.6163
+  130SOL     OW  388   1.146   0.599   0.710 -0.5819 -0.6999 -0.3464
+  130SOL    HW1  389   1.106   0.687   0.734 -3.4513 -1.8724 -0.5078
+  130SOL    HW2  390   1.188   0.558   0.791  0.5744  0.7207 -0.2276
+  131SOL     OW  391   1.855   0.814   1.255 -0.0514 -0.0601 -0.2884
+  131SOL    HW1  392   1.818   0.814   1.162  0.7887 -1.4215 -0.6219
+  131SOL    HW2  393   1.792   0.865   1.315 -2.8525 -2.9005 -0.6898
+  132SOL     OW  394   0.825   1.682   0.768 -1.1158 -0.2714  0.6536
+  132SOL    HW1  395   0.901   1.651   0.824 -0.0513  0.3093 -0.4522
+  132SOL    HW2  396   0.777   1.756   0.815  0.1447  0.6308  0.5545
+  133SOL     OW  397   0.478   1.364   0.222  0.0236  0.0151 -0.0961
+  133SOL    HW1  398   0.421   1.300   0.273  0.9394 -1.4121 -0.8205
+  133SOL    HW2  399   0.520   1.429   0.286 -0.3063 -0.5860  0.7473
+  134SOL     OW  400   1.663   0.796   1.008  0.3101 -0.5561  0.5904
+  134SOL    HW1  401   1.595   0.821   0.939 -0.6602  0.0171  1.7345
+  134SOL    HW2  402   1.646   0.702   1.038  0.5741 -0.7176  0.2370
+  135SOL     OW  403   1.855   0.475   0.923  0.3881  0.0386 -0.0041
+  135SOL    HW1  404   1.775   0.515   0.878 -0.3122 -1.3356 -0.0043
+  135SOL    HW2  405   1.859   0.378   0.903 -0.1183 -0.6940  3.1897
+  136SOL     OW  406   0.146   0.649   0.347 -0.3743 -0.3945 -0.1840
+  136SOL    HW1  407   0.080   0.652   0.272 -0.5842  0.4710  0.0325
+  136SOL    HW2  408   0.173   0.554   0.364 -3.7685 -1.1422  1.6383
+  137SOL     OW  409   1.309   0.303   1.516 -0.1636  0.3950 -0.0054
+  137SOL    HW1  410   1.292   0.309   1.614 -1.6536 -0.8224 -0.1809
+  137SOL    HW2  411   1.380   0.234   1.498 -1.1734 -0.6825  0.0929
+  138SOL     OW  412   0.910   1.112   0.563 -0.1763  0.4045 -0.1215
+  138SOL    HW1  413   0.905   1.179   0.489 -2.0098 -0.0475 -0.4347
+  138SOL    HW2  414   1.002   1.074   0.568 -0.3530 -0.4935 -3.0142
+  139SOL     OW  415   1.607   0.675   1.485 -0.4315 -0.0395 -0.0505
+  139SOL    HW1  416   1.677   0.647   1.551 -2.1600 -0.0032  1.8483
+  139SOL    HW2  417   1.630   0.765   1.448  0.9410 -0.3816 -0.0414
+  140SOL     OW  418   0.432   1.377   0.576 -0.4117 -0.4769 -0.6019
+  140SOL    HW1  419   0.448   1.465   0.621 -2.0738  0.6572 -2.1457
+  140SOL    HW2  420   0.511   1.317   0.590  2.5263  2.6417 -2.7612
+  141SOL     OW  421   1.327   0.312   0.736 -0.4573  0.5546  0.2595
+  141SOL    HW1  422   1.314   0.384   0.668 -0.9107 -0.1831 -0.4385
+  141SOL    HW2  423   1.239   0.284   0.773 -0.4976 -1.3042 -1.2100
+  142SOL     OW  424   0.472   0.255   0.706  0.6104  0.3750 -0.2516
+  142SOL    HW1  425   0.474   0.342   0.657  2.3353 -0.0855 -1.0398
+  142SOL    HW2  426   0.377   0.224   0.716  0.0039  2.2053 -0.1948
+  143SOL     OW  427   1.226   0.699   1.254 -0.0098  0.2307 -0.1725
+  143SOL    HW1  428   1.285   0.627   1.291  0.0168 -1.7157 -3.7054
+  143SOL    HW2  429   1.274   0.786   1.258  1.0665 -0.4095  1.6589
+  144SOL     OW  430   0.414   0.479   1.107  0.1356 -0.6490 -0.3507
+  144SOL    HW1  431   0.352   0.541   1.059 -1.7929 -1.0353  1.5601
+  144SOL    HW2  432   0.403   0.491   1.206  1.5989 -2.2253  0.0252
+  145SOL     OW  433   0.055   0.687   0.612  0.2428  0.3960  0.0206
+  145SOL    HW1  434   0.142   0.679   0.660  0.4871  0.8693 -0.3427
+  145SOL    HW2  435   0.066   0.654   0.518 -0.3022 -0.7953  0.3598
+  146SOL     OW  436   0.232   0.157   0.698  0.0789 -0.2512 -0.2979
+  146SOL    HW1  437   0.148   0.205   0.723  0.8914  0.9061  0.2887
+  146SOL    HW2  438   0.216   0.058   0.698 -1.1901 -0.0517  0.1139
+  147SOL     OW  439   0.826   0.242   0.858  0.0209  0.4258  0.3611
+  147SOL    HW1  440   0.789   0.315   0.916 -0.4260  0.7088 -0.2792
+  147SOL    HW2  441   0.770   0.160   0.868  1.3286 -0.2962  2.1570
+  148SOL     OW  442   1.447   0.113   0.570  0.7297  0.4799 -0.4750
+  148SOL    HW1  443   1.421   0.193   0.625 -1.1928  1.5731 -2.8691
+  148SOL    HW2  444   1.371   0.049   0.566  0.8069  0.4634 -1.9158
+  149SOL     OW  445   0.762   0.670   0.856  0.0553  0.1908 -0.2549
+  149SOL    HW1  446   0.755   0.622   0.769  0.3995 -0.4990  0.0900
+  149SOL    HW2  447   0.792   0.764   0.840  2.0935 -0.5094 -0.7290
+  150SOL     OW  448   1.515   0.568   1.097  0.2566 -0.2347  0.2708
+  150SOL    HW1  449   1.476   0.554   1.188 -1.5763  1.1907 -0.2596
+  150SOL    HW2  450   1.572   0.489   1.072  2.3310  0.1694  3.3945
+  151SOL     OW  451   0.386   1.769   1.349  0.9111 -0.4393 -0.6567
+  151SOL    HW1  452   0.479   1.799   1.371  0.7292  1.2180 -2.0912
+  151SOL    HW2  453   0.338   1.841   1.300 -1.7446 -0.6240  1.5952
+  152SOL     OW  454   1.357   1.015   0.944 -0.5044  0.0738  0.0859
+  152SOL    HW1  455   1.340   0.928   0.898  1.7252 -0.3856  0.0550
+  152SOL    HW2  456   1.369   1.087   0.876 -0.0127 -0.0599  0.0284
+  153SOL     OW  457   0.970   0.591   1.274 -0.1798 -0.0119 -0.0700
+  153SOL    HW1  458   1.064   0.626   1.270  0.1231 -0.7537  0.3680
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+  154SOL     OW  460   1.459   0.634   0.387  0.0232 -0.1957  0.2702
+  154SOL    HW1  461   1.492   0.673   0.301 -1.4623  1.7363  0.5648
+  154SOL    HW2  462   1.424   0.542   0.370 -0.6124  0.3162 -1.2749
+  155SOL     OW  463   1.847   1.209   0.390 -0.1188  0.6356 -0.0498
+  155SOL    HW1  464   1.913   1.192   0.463 -1.5034  2.5749  1.6913
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+  156SOL     OW  466   1.417   1.135   1.849 -0.4570 -0.2541 -0.2188
+  156SOL    HW1  467   1.403   1.075   1.770 -0.9115 -0.5315  0.0729
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+  157SOL    HW1  470   1.841   0.682   1.658  0.1868 -0.2045 -0.0180
+  157SOL    HW2  471   1.867   0.537   1.727  3.3757 -1.1197 -3.0165
+  158SOL     OW  472   1.041   0.839   0.755 -0.2663 -0.5236 -0.6248
+  158SOL    HW1  473   0.948   0.871   0.740 -0.6083 -0.2184  1.9258
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+  159SOL    HW1  476   0.640   0.459   1.833 -0.1336 -0.3583 -0.2641
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+  160SOL     OW  478   0.594   1.126   1.634 -0.5439 -0.8026  0.2643
+  160SOL    HW1  479   0.563   1.189   1.705 -2.8055 -2.0752  0.4263
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+  161SOL    HW1  482   1.696   1.030   1.442 -0.6073  0.1935  1.1708
+  161SOL    HW2  483   1.604   0.958   1.328  1.4400  1.6982 -1.4804
+  162SOL     OW  484   0.716   0.985   0.013 -0.1833 -0.2953  0.2516
+  162SOL    HW1  485   0.809   1.014  -0.009 -1.0074  1.8412 -0.5043
+  162SOL    HW2  486   0.684   1.036   0.093 -0.6658 -1.1215  0.5856
+  163SOL     OW  487   0.210   1.441   0.395 -0.0705 -0.1071 -0.2381
+  163SOL    HW1  488   0.284   1.423   0.460 -0.3965 -2.1230 -0.4102
+  163SOL    HW2  489   0.123   1.446   0.443 -0.0103  0.8405 -0.2193
+  164SOL     OW  490   0.809   1.023   1.343 -0.0276 -0.4692 -0.7087
+  164SOL    HW1  491   0.820   0.996   1.439  1.0828 -2.1635 -1.2829
+  164SOL    HW2  492   0.759   0.951   1.294  0.9741 -0.4442 -1.7936
+  165SOL     OW  493   1.401   1.470   0.695 -0.2650 -0.1147 -0.2591
+  165SOL    HW1  494   1.448   1.512   0.773  0.1362 -1.3127  0.1498
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+  166SOL    HW2  498   1.750   0.837   0.688 -0.2796 -1.5063  0.3089
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+  167SOL    HW1  500   0.567   0.118   1.083  0.9225  1.0149  0.1985
+  167SOL    HW2  501   0.619   0.067   1.228  0.5776  1.1660  0.3761
+  168SOL     OW  502   1.284   0.547   0.943 -0.1774 -0.2154 -0.0182
+  168SOL    HW1  503   1.228   0.494   1.007 -1.2285  1.6389  0.6648
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+  169SOL    HW1  506   0.814   0.426   0.572  1.0997  0.0252  1.4337
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+  170SOL    HW1  509   1.926   1.599   0.041 -0.2526 -1.2869 -1.0429
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+  197SOL    HW1  590   1.402   0.861   0.116  0.2006 -1.4207  1.4793
+  197SOL    HW2  591   1.314   0.957   0.216  0.8623 -1.2400  1.8888
+  198SOL     OW  592   0.030   0.412   1.436  0.2007 -0.0565 -0.4994
+  198SOL    HW1  593   0.098   0.476   1.400 -0.3590  1.3329  0.8709
+  198SOL    HW2  594  -0.018   0.453   1.513 -1.5666 -1.3714 -0.8498
+  199SOL     OW  595   0.013   1.493   0.579 -0.5266 -0.7272  0.0410
+  199SOL    HW1  596   0.039   1.479   0.675 -1.1788  1.6396  0.5768
+  199SOL    HW2  597  -0.078   1.455   0.563 -1.3122  0.7763  0.8986
+  200SOL     OW  598   0.446   0.239   1.024  0.0321 -0.2285  0.0174
+  200SOL    HW1  599   0.426   0.256   0.928 -0.6769  0.6990  0.3210
+  200SOL    HW2  600   0.440   0.325   1.075  1.7030 -0.4725  0.6645
+  201SOL     OW  601   0.389   0.194   0.371  0.3108 -0.2167  0.5535
+  201SOL    HW1  602   0.390   0.206   0.272 -0.3545  0.4874  0.6282
+  201SOL    HW2  603   0.331   0.115   0.394  0.0047 -0.0376  0.4087
+  202SOL     OW  604   0.672   1.424   0.815 -0.5655  0.8860 -0.1168
+  202SOL    HW1  605   0.659   1.346   0.753  1.9136 -0.9085  1.5104
+  202SOL    HW2  606   0.730   1.492   0.770 -0.6763  0.6517 -0.6213
+  203SOL     OW  607   0.088   0.919   0.941  0.4703  0.3888  0.1022
+  203SOL    HW1  608   0.118   0.832   0.980 -0.9147 -0.1690 -0.0698
+  203SOL    HW2  609  -0.006   0.938   0.969  1.1561  2.4272  1.1431
+  204SOL     OW  610   1.613   1.447   0.506 -0.2397  0.1224 -0.4911
+  204SOL    HW1  611   1.574   1.455   0.414 -0.6147 -2.1473 -0.5397
+  204SOL    HW2  612   1.539   1.443   0.573  0.0323  3.0606  0.0867
+  205SOL     OW  613   1.801   1.172   1.523 -0.1389  0.0380  0.7452
+  205SOL    HW1  614   1.813   1.262   1.566 -0.0595  0.0259  0.7478
+  205SOL    HW2  615   1.830   1.176   1.427 -1.0958  0.2748  0.4670
+  206SOL     OW  616   1.671   1.161   0.622  0.0381 -0.1968 -0.8982
+  206SOL    HW1  617   1.659   1.062   0.624  1.0081 -0.2945  0.2200
+  206SOL    HW2  618   1.665   1.194   0.528 -3.4793 -0.9138 -0.9865
+  207SOL     OW  619   0.744   0.684   1.371 -0.4972 -0.4176  0.1462
+  207SOL    HW1  620   0.819   0.647   1.316 -0.8700 -0.5741 -0.2655
+  207SOL    HW2  621   0.664   0.697   1.313 -0.0811  1.9892  0.0593
+  208SOL     OW  622   0.821   0.317   1.194  0.4536  0.4539 -0.3308
+  208SOL    HW1  623   0.766   0.361   1.123  1.4276  0.6847 -0.9606
+  208SOL    HW2  624   0.768   0.311   1.279 -0.1401  1.6828 -0.6050
+  209SOL     OW  625   1.664   1.037   1.689 -0.3971  0.4743  0.3950
+  209SOL    HW1  626   1.571   1.024   1.655 -0.4077 -0.2767  0.7076
+  209SOL    HW2  627   1.711   1.105   1.632 -0.9022  0.3384 -0.1894
+  210SOL     OW  628   1.819   0.231   0.807 -0.1924  0.5243 -0.1692
+  210SOL    HW1  629   1.852   0.144   0.844  1.0633  0.7808 -0.6607
+  210SOL    HW2  630   1.720   0.239   0.823  0.0839  0.0674  2.0047
+  211SOL     OW  631   0.979   1.242   0.144 -0.2018  0.2018 -0.0354
+  211SOL    HW1  632   0.938   1.316   0.090 -0.6232 -0.6929 -0.9633
+  211SOL    HW2  633   0.946   1.247   0.238 -0.1197  1.2714 -0.0561
+  212SOL     OW  634   0.778   0.948   0.748  0.5845  0.0149 -0.7815
+  212SOL    HW1  635   0.818   1.006   0.676 -0.1841  1.1423 -0.3163
+  212SOL    HW2  636   0.695   0.991   0.783  1.4375 -0.0808  1.4255
+  213SOL     OW  637   1.814   1.673   1.613 -0.0991  0.5855  0.0909
+  213SOL    HW1  638   1.826   1.683   1.712  0.1001 -0.7483  0.2122
+  213SOL    HW2  639   1.873   1.599   1.580 -0.2204  0.9765 -1.0148
+  214SOL     OW  640   0.068   1.175   1.260  0.2612  0.5460  0.5693
+  214SOL    HW1  641   0.147   1.235   1.273  0.1725  0.8319 -0.1693
+  214SOL    HW2  642   0.100   1.081   1.245  0.4518  0.6382  0.3995
+  215SOL     OW  643   1.089   0.245   0.891 -0.1119  0.5785  0.4751
+  215SOL    HW1  644   0.994   0.267   0.866 -0.3021 -0.0338  0.6459
+  215SOL    HW2  645   1.099   0.146   0.898  0.6144  0.6299  0.1871
+  216SOL     OW  646   1.135   1.550   0.658  0.1441  0.6409 -0.1721
+  216SOL    HW1  647   1.078   1.522   0.736  0.3615  1.9482  0.4795
+  216SOL    HW2  648   1.131   1.480   0.587  0.5499 -0.9515  1.3195
+   1.86060   1.86060   1.86060
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/water.top b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/water.top
new file mode 100644
index 00000000..132cf50f
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/water.top
@@ -0,0 +1,16 @@
+;
+;
+;     Topology file for spce water
+;
+;
+;
+#include "oplsaa.ff/forcefield.itp"
+
+#include "oplsaa.ff/spce.itp"
+
+[ system ]
+spce water
+
+[ molecules ]
+SOL 216
+
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/water.tpr b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/water.tpr
new file mode 100644
index 00000000..cd0281cb
Binary files /dev/null and b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/water.tpr differ
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/water.trr b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/water.trr
new file mode 100644
index 00000000..1e71fbe0
Binary files /dev/null and b/tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/water.trr differ
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/commands.sh b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/commands.sh
new file mode 100755
index 00000000..2e31bc08
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/commands.sh
@@ -0,0 +1,3 @@
+gmx grompp -f water.298.mdp -c water.confout.gro -p water.top -o water.tpr
+
+gmx mdrun -s water.tpr -o water.trr
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/confout.gro b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/confout.gro
new file mode 100644
index 00000000..ace3067e
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/confout.gro
@@ -0,0 +1,651 @@
+spce water
+  648
+    1SOL     OW    1   0.427   0.087   1.634  0.0543  0.4447 -0.4346
+    1SOL    HW1    2   0.353   0.154   1.635  0.8784  1.3949 -1.3017
+    1SOL    HW2    3   0.393   0.000   1.598 -0.2872  1.3123 -2.2768
+    2SOL     OW    4   0.366   0.991   0.648  0.5327  0.5425 -0.2172
+    2SOL    HW1    5   0.377   0.913   0.585 -0.4094 -0.7034  1.1180
+    2SOL    HW2    6   0.275   1.030   0.635  0.4064  0.3979  0.2345
+    3SOL     OW    7   1.293   1.628   1.682  0.0822  0.3145 -0.1976
+    3SOL    HW1    8   1.334   1.697   1.742  0.2048 -0.5586  0.7413
+    3SOL    HW2    9   1.364   1.565   1.651 -0.1696  0.1180 -0.3762
+    4SOL     OW   10   0.922   1.027   1.588 -0.0536  0.0223  0.6984
+    4SOL    HW1   11   0.948   1.121   1.567 -0.6046  0.3474  1.4722
+    4SOL    HW2   12   0.939   1.008   1.684  0.9957 -0.9842  0.3296
+    5SOL     OW   13   0.871   1.326   0.395 -0.0959 -0.0153 -0.2603
+    5SOL    HW1   14   0.954   1.367   0.432 -0.1428 -0.2136  0.0629
+    5SOL    HW2   15   0.792   1.381   0.422 -0.2124 -0.6132  0.6170
+    6SOL     OW   16   0.300   0.863   0.124 -0.1782 -0.4498 -0.1186
+    6SOL    HW1   17   0.252   0.910   0.050  0.1891  1.7572  1.0184
+    6SOL    HW2   18   0.299   0.920   0.206  0.2240 -2.4681  1.3236
+    7SOL     OW   19   1.514   1.574   0.937  0.7431  0.0882  0.1220
+    7SOL    HW1   20   1.575   1.495   0.938  0.5844 -0.0321  0.7093
+    7SOL    HW2   21   1.442   1.562   1.006 -0.3585 -0.0884 -1.0279
+    8SOL     OW   22   1.705   1.514   1.173 -0.2828 -0.1839 -0.3424
+    8SOL    HW1   23   1.787   1.568   1.156  0.7519 -1.1420  1.5422
+    8SOL    HW2   24   1.625   1.574   1.176  0.6120  0.9994 -0.1489
+    9SOL     OW   25   1.346   0.399   0.374 -0.1956  0.3329 -0.3109
+    9SOL    HW1   26   1.268   0.404   0.436  0.2693 -0.9197  0.3733
+    9SOL    HW2   27   1.333   0.324   0.309  1.0778 -0.7844  0.6968
+   10SOL     OW   28   1.416   0.982   1.613 -0.0594  0.3551 -0.1693
+   10SOL    HW1   29   1.364   0.897   1.616  0.1658  0.1919 -0.7813
+   10SOL    HW2   30   1.381   1.040   1.539 -0.6814  1.1062  0.6940
+   11SOL     OW   31   0.579   1.437   1.073 -0.5008 -0.0920 -0.1331
+   11SOL    HW1   32   0.643   1.498   1.120  0.5643 -0.8928 -0.4956
+   11SOL    HW2   33   0.587   1.451   0.974 -1.0194 -0.0679 -0.1709
+   12SOL     OW   34   0.427   0.541   0.668  0.3761  0.0072  0.1072
+   12SOL    HW1   35   0.375   0.512   0.588 -1.1699  0.7092  0.8447
+   12SOL    HW2   36   0.376   0.611   0.718  1.3551 -0.3761  1.6812
+   13SOL     OW   37   1.496   0.946   1.174  0.0389  0.2811 -0.0905
+   13SOL    HW1   38   1.555   0.868   1.153  3.1521  2.1433  1.3849
+   13SOL    HW2   39   1.463   0.987   1.089 -0.1621 -1.5627 -0.9099
+   14SOL     OW   40   1.416   1.196   0.728 -0.0095 -0.1319  0.4257
+   14SOL    HW1   41   1.404   1.294   0.712 -0.3317 -0.0774  0.9771
+   14SOL    HW2   42   1.482   1.159   0.663 -0.7353  0.2298 -0.5203
+   15SOL     OW   43   0.619   0.002   0.834 -0.2568 -0.1233 -0.0013
+   15SOL    HW1   44   0.574  -0.005   0.923  0.9074  1.7578  0.7678
+   15SOL    HW2   45   0.569   0.067   0.776  0.3749  0.5215  0.1719
+   16SOL     OW   46   1.846   0.346   0.269 -0.1465  0.4383 -0.2924
+   16SOL    HW1   47   1.761   0.394   0.293  1.4008  3.2561 -0.2424
+   16SOL    HW2   48   1.885   0.305   0.351  0.2965  2.0892  0.3494
+   17SOL     OW   49   0.693   0.116   1.701 -0.1783  0.3285  0.5490
+   17SOL    HW1   50   0.693   0.124   1.800  0.3709  0.6207  0.5308
+   17SOL    HW2   51   0.599   0.117   1.667 -0.3827 -0.3026  1.1026
+   18SOL     OW   52   0.456   1.027   1.253  0.5025  0.9371 -0.1716
+   18SOL    HW1   53   0.481   1.104   1.311 -1.5811  3.2845 -2.2531
+   18SOL    HW2   54   0.376   0.981   1.291  0.6890  0.8712  0.1457
+   19SOL     OW   55   1.527   1.386   1.708 -0.2734  0.2399 -0.6448
+   19SOL    HW1   56   1.602   1.420   1.765 -1.7610  0.7916  1.0299
+   19SOL    HW2   57   1.499   1.295   1.740 -3.1521  1.8025  1.6149
+   20SOL     OW   58   1.006   0.850   1.021  0.6892  0.0788 -0.1645
+   20SOL    HW1   59   0.985   0.762   1.063  0.1564  0.1058 -0.3671
+   20SOL    HW2   60   0.997   0.843   0.921  0.9299  0.2850 -0.2013
+   21SOL     OW   61   0.847   0.985   0.318  0.2085  0.1430  0.0811
+   21SOL    HW1   62   0.778   1.046   0.280 -1.3413 -1.8717 -0.3974
+   21SOL    HW2   63   0.828   0.970   0.415 -0.8453 -1.5045 -0.3726
+   22SOL     OW   64   1.736   1.128   0.099 -0.0142 -0.1151 -0.5346
+   22SOL    HW1   65   1.730   1.057   0.170 -3.2572  0.7193  0.1012
+   22SOL    HW2   66   1.704   1.091   0.012 -2.6373  0.7414  0.0050
+   23SOL     OW   67   1.673   0.501   0.733 -0.4742  0.0258  0.4418
+   23SOL    HW1   68   1.650   0.438   0.660 -1.8620 -0.6528  1.4365
+   23SOL    HW2   69   1.752   0.557   0.706 -2.4452  1.4836 -2.5293
+   24SOL     OW   70   1.556   1.730   1.574 -0.4471  0.1276 -0.0142
+   24SOL    HW1   71   1.654   1.717   1.580 -0.7319 -1.8854  0.5455
+   24SOL    HW2   72   1.514   1.651   1.528 -1.7779  1.0426 -0.4166
+   25SOL     OW   73   0.253   1.337   1.344 -0.2631 -0.2932 -0.5331
+   25SOL    HW1   74   0.331   1.300   1.395  0.5550  1.5304 -0.4133
+   25SOL    HW2   75   0.282   1.415   1.290 -1.5601 -0.9842 -2.2759
+   26SOL     OW   76   1.446   1.139   0.410 -0.2636 -0.1541 -0.4574
+   26SOL    HW1   77   1.393   1.177   0.334  0.6336  0.2066 -0.9071
+   26SOL    HW2   78   1.477   1.047   0.386 -0.4610 -0.2606 -0.3024
+   27SOL     OW   79   1.225   1.804   0.579  0.4237 -0.4703  0.3673
+   27SOL    HW1   80   1.157   1.876   0.590 -1.2890 -2.0338  0.3239
+   27SOL    HW2   81   1.187   1.717   0.611  2.1956 -1.4969 -0.2315
+   28SOL     OW   82   1.697   1.262   1.165 -0.4860 -0.1306  0.4386
+   28SOL    HW1   83   1.787   1.226   1.189 -0.1977 -0.1215 -0.6098
+   28SOL    HW2   84   1.698   1.362   1.171 -0.2424 -0.0976 -0.2318
+   29SOL     OW   85   0.579   0.785   1.158 -0.5929  0.0029  0.1704
+   29SOL    HW1   86   0.605   0.805   1.064 -1.7635  1.0287  0.0578
+   29SOL    HW2   87   0.538   0.866   1.200  0.1898 -0.3452  1.6688
+   30SOL     OW   88   0.189   1.181   0.904  0.1395  0.1001 -0.0290
+   30SOL    HW1   89   0.275   1.191   0.954  0.3639  0.7700 -0.5397
+   30SOL    HW2   90   0.158   1.086   0.909  0.7672 -0.0834  0.3874
+   31SOL     OW   91   0.072   1.404   0.836 -0.0478 -0.3879 -0.0855
+   31SOL    HW1   92   0.112   1.313   0.847  1.8873  0.3962 -0.3932
+   31SOL    HW2   93  -0.023   1.403   0.869 -0.2436 -2.6405 -0.6202
+   32SOL     OW   94   0.994   1.652   1.766  0.4277  0.2301  0.3542
+   32SOL    HW1   95   1.051   1.608   1.697  0.3422  0.8718 -0.1316
+   32SOL    HW2   96   1.044   1.730   1.805  1.0093 -0.9346  1.9788
+   33SOL     OW   97   1.853   0.024   0.098  0.3584 -0.0335 -0.2396
+   33SOL    HW1   98   1.766   0.072   0.101 -0.0878 -0.9267  2.0243
+   33SOL    HW2   99   1.837  -0.075   0.095  1.2984 -0.1722 -1.6628
+   34SOL     OW  100   1.170   1.086   0.680 -0.5123  0.3840 -0.2429
+   34SOL    HW1  101   1.114   1.123   0.755 -0.5363  0.1436 -0.1429
+   34SOL    HW2  102   1.266   1.108   0.696 -0.5489  0.5814 -0.2888
+   35SOL     OW  103   0.160   0.673   1.029  0.5281 -0.6222  0.2544
+   35SOL    HW1  104   0.099   0.599   1.001 -0.3724  0.0404  0.4256
+   35SOL    HW2  105   0.175   0.668   1.128  0.7329 -0.7733  0.2153
+   36SOL     OW  106   1.540   0.232   0.865  0.4733  0.2881  0.9590
+   36SOL    HW1  107   1.516   0.136   0.852  1.6088  0.0631  0.5195
+   36SOL    HW2  108   1.466   0.289   0.828 -0.3976 -0.4047  1.6002
+   37SOL     OW  109   0.606   1.534   1.648 -0.1675 -0.6977  0.5509
+   37SOL    HW1  110   0.510   1.557   1.667  0.4465  0.1049  2.8071
+   37SOL    HW2  111   0.658   1.619   1.633  0.8926 -0.9067  2.8892
+   38SOL     OW  112   0.165   0.204   1.528  0.4227 -0.3146  0.7570
+   38SOL    HW1  113   0.105   0.268   1.482 -1.0657 -2.7891 -0.8920
+   38SOL    HW2  114   0.144   0.201   1.625 -0.1857  0.9027  0.6655
+   39SOL     OW  115   1.008   0.126   0.568  0.4168 -0.3335  0.1478
+   39SOL    HW1  116   0.948   0.175   0.631  0.6348  0.3314 -0.1612
+   39SOL    HW2  117   0.955   0.063   0.512  0.0968 -0.2052  0.3109
+   40SOL     OW  118   1.113   1.270   1.543 -0.1171 -0.1897  0.1147
+   40SOL    HW1  119   1.181   1.282   1.615 -0.7048  1.1971  0.4521
+   40SOL    HW2  120   1.150   1.210   1.472  0.5952 -1.3009  1.3908
+   41SOL     OW  121   1.840   0.850   1.758  0.2443  0.2418  0.7670
+   41SOL    HW1  122   1.771   0.920   1.740  0.2564 -0.3664 -1.9132
+   41SOL    HW2  123   1.931   0.892   1.754  0.1003  0.8520  3.3192
+   42SOL     OW  124   1.205   0.990   1.178  0.0763 -0.1160  0.1571
+   42SOL    HW1  125   1.136   0.927   1.142  0.5446  0.1197 -1.1741
+   42SOL    HW2  126   1.269   1.014   1.106  1.3331 -0.0179  1.2839
+   43SOL     OW  127   1.124   0.665   0.133 -0.0913 -0.3213 -0.3315
+   43SOL    HW1  128   1.071   0.641   0.051  0.1423  0.3145 -0.6692
+   43SOL    HW2  129   1.115   0.591   0.200  0.1443 -1.1002 -1.1341
+   44SOL     OW  130   0.535   0.703   0.186  0.5521 -0.1925 -0.0761
+   44SOL    HW1  131   0.450   0.753   0.169  1.0466  1.2354  1.6138
+   44SOL    HW2  132   0.592   0.707   0.105  0.7969  2.4168  0.2046
+   45SOL     OW  133   1.028   1.549   0.892  0.6003 -0.2956  0.0192
+   45SOL    HW1  134   0.967   1.484   0.937  0.8254 -0.1493  0.5355
+   45SOL    HW2  135   1.115   1.552   0.941  0.2541  1.0998  0.5566
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+   46SOL    HW1  137   1.320   1.834   1.203  2.4946  1.0682  2.2182
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+   47SOL     OW  139   0.996   0.758   1.530  0.0613 -0.8387  0.1069
+   47SOL    HW1  140   0.971   0.855   1.524  2.4536 -0.2101 -0.2518
+   47SOL    HW2  141   0.961   0.710   1.450  0.1344  0.0467 -0.4704
+   48SOL     OW  142   1.022   1.828   0.221 -0.5321 -0.3548  0.8872
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+   50SOL    HW1  149   0.997   1.050   0.959  2.6824 -2.2795 -1.9975
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+   52SOL    HW1  155   1.357   1.526   0.257  0.3728  1.3549 -2.2227
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+   57SOL    HW1  170  -0.027   0.379   0.519  0.3115  0.3253 -0.9866
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+   66SOL    HW1  197   0.215   1.772   0.312  1.5539  0.9150  2.1323
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+  117SOL    HW1  350   1.570   0.118   0.460 -0.2583 -0.1140  0.1787
+  117SOL    HW2  351   1.713   0.048   0.424  0.0619  0.3537  0.5363
+  118SOL     OW  352   0.682   0.727   1.814 -0.3439  0.4771  0.3224
+  118SOL    HW1  353   0.773   0.691   1.831 -0.4645  0.2289  0.4491
+  118SOL    HW2  354   0.682   0.827   1.825  0.2753  0.6550 -1.2702
+  119SOL     OW  355   0.520   1.823   0.182  0.4838 -0.2161 -0.6673
+  119SOL    HW1  356   0.590   1.751   0.179 -0.2220 -0.8940 -0.8386
+  119SOL    HW2  357   0.440   1.790   0.231  0.6525  0.9009  0.3896
+  120SOL     OW  358   0.157   0.182   1.812  0.1013  0.0876  0.0858
+  120SOL    HW1  359   0.117   0.266   1.849  1.5950  0.3931  1.0773
+  120SOL    HW2  360   0.113   0.102   1.853 -0.1097  0.4045  0.4749
+  121SOL     OW  361   1.064   0.302   1.401  0.2803 -0.1464 -0.1472
+  121SOL    HW1  362   1.163   0.306   1.418  0.1378  0.6624  0.5081
+  121SOL    HW2  363   1.048   0.304   1.302  0.9223 -0.3175 -0.2588
+  122SOL     OW  364   0.431   1.187   1.058 -0.0837  0.0248 -0.2218
+  122SOL    HW1  365   0.471   1.274   1.086 -0.7036  0.2098  0.1089
+  122SOL    HW2  366   0.445   1.118   1.129 -1.3812  0.4098  0.4288
+  123SOL     OW  367   1.051   0.098   1.582  1.2796  0.2505  0.2657
+  123SOL    HW1  368   0.953   0.082   1.587  1.1473  0.6431 -1.0272
+  123SOL    HW2  369   1.069   0.185   1.536  2.2324  0.1636  0.4522
+  124SOL     OW  370   0.203   1.013   1.717 -0.0886  0.1671 -0.4786
+  124SOL    HW1  371   0.185   1.109   1.740  0.4229 -0.0568  0.8793
+  124SOL    HW2  372   0.299   0.992   1.733 -0.0926 -0.4537 -1.2290
+  125SOL     OW  373   1.471   1.499   1.477 -0.4040 -0.3542 -0.2749
+  125SOL    HW1  374   1.512   1.442   1.548  0.3841 -0.5092 -0.8511
+  125SOL    HW2  375   1.466   1.446   1.392 -2.3052 -0.5378 -0.0743
+  126SOL     OW  376   0.258   1.284   1.770  0.0246 -0.3664  0.5590
+  126SOL    HW1  377   0.353   1.315   1.774 -0.6927  2.3519 -1.9096
+  126SOL    HW2  378   0.220   1.280   1.862  1.5748  1.5595  1.3047
+  127SOL     OW  379   1.019   1.042   1.851 -0.2879  0.3568 -0.2451
+  127SOL    HW1  380   1.071   0.977   1.905 -0.1261 -0.3614 -1.2461
+  127SOL    HW2  381   1.002   1.125   1.905 -0.2881 -0.4115  0.9432
+  128SOL     OW  382   1.215   1.775   1.476  0.0363  0.2287 -0.8275
+  128SOL    HW1  383   1.147   1.840   1.510  0.3891  0.2721 -0.1997
+  128SOL    HW2  384   1.270   1.741   1.553  1.7985  1.4425 -1.5234
+  129SOL     OW  385   1.172   0.348   1.116 -0.4847  0.1455  0.2371
+  129SOL    HW1  386   1.136   0.301   1.036 -2.5064 -0.6085  1.5377
+  129SOL    HW2  387   1.248   0.295   1.154  0.0487  0.1694 -0.7714
+  130SOL     OW  388   1.147   0.599   0.711  0.8435  0.0168  0.6086
+  130SOL    HW1  389   1.106   0.687   0.734  0.2423 -0.1371  0.1607
+  130SOL    HW2  390   1.189   0.559   0.792  0.7615  0.5249  0.9053
+  131SOL     OW  391   1.855   0.814   1.255 -0.3544 -0.2807  0.2070
+  131SOL    HW1  392   1.819   0.812   1.162  0.6989 -1.7084 -0.1826
+  131SOL    HW2  393   1.791   0.864   1.314 -1.4436 -0.0928 -1.1042
+  132SOL     OW  394   0.824   1.682   0.768 -0.5783  0.2443  0.0302
+  132SOL    HW1  395   0.901   1.650   0.824 -0.8092 -0.8708 -0.2867
+  132SOL    HW2  396   0.777   1.756   0.816 -0.2866 -0.1546  0.9445
+  133SOL     OW  397   0.478   1.364   0.222  0.4878  0.0993  0.0773
+  133SOL    HW1  398   0.421   1.300   0.273  0.3534  0.2470  0.1124
+  133SOL    HW2  399   0.519   1.430   0.285 -1.2787  1.5183 -0.2460
+  134SOL     OW  400   1.662   0.796   1.009 -1.4312  0.0071  0.5243
+  134SOL    HW1  401   1.595   0.821   0.938 -0.3430 -0.5403 -0.7241
+  134SOL    HW2  402   1.646   0.702   1.037 -0.3888 -0.5667 -0.7320
+  135SOL     OW  403   1.856   0.475   0.923  1.0839 -0.2122  0.3190
+  135SOL    HW1  404   1.776   0.515   0.878  1.1242 -0.1094  0.3388
+  135SOL    HW2  405   1.861   0.377   0.902  1.8465  0.1006 -0.9869
+  136SOL     OW  406   0.146   0.649   0.347 -0.1379 -0.2402  0.1551
+  136SOL    HW1  407   0.080   0.652   0.272 -0.1970 -0.2331  0.2075
+  136SOL    HW2  408   0.173   0.554   0.364 -0.1626 -0.2466  0.1584
+  137SOL     OW  409   1.309   0.303   1.516  0.2098  0.4084 -0.3767
+  137SOL    HW1  410   1.291   0.309   1.614 -0.6914  0.2087 -0.5242
+  137SOL    HW2  411   1.379   0.234   1.498 -0.8157 -0.7216 -0.0159
+  138SOL     OW  412   0.910   1.112   0.563 -0.0080 -0.0765 -0.1059
+  138SOL    HW1  413   0.905   1.181   0.490 -0.5677  1.5688  1.4534
+  138SOL    HW2  414   1.003   1.074   0.566  0.1740  0.2369 -1.2932
+  139SOL     OW  415   1.607   0.675   1.485 -0.4464  0.1727 -0.0788
+  139SOL    HW1  416   1.677   0.648   1.551 -0.0687  1.1094 -0.0906
+  139SOL    HW2  417   1.629   0.765   1.446 -0.6007 -0.4166 -1.5742
+  140SOL     OW  418   0.432   1.377   0.576  0.2295  0.2673  0.0123
+  140SOL    HW1  419   0.447   1.465   0.622 -1.1565  0.0600  0.8848
+  140SOL    HW2  420   0.511   1.318   0.591  0.3949  0.7163  0.9488
+  141SOL     OW  421   1.327   0.312   0.736 -0.0443 -0.2192 -0.0401
+  141SOL    HW1  422   1.314   0.383   0.667  0.1796 -0.9870 -0.8879
+  141SOL    HW2  423   1.238   0.282   0.771 -0.3641 -2.0438 -2.3002
+  142SOL     OW  424   0.471   0.255   0.706 -0.7089  0.3125  0.3866
+  142SOL    HW1  425   0.473   0.341   0.655 -0.6440 -1.1149 -2.0628
+  142SOL    HW2  426   0.377   0.225   0.717 -0.6836  0.3287  0.6770
+  143SOL     OW  427   1.226   0.699   1.254 -0.0841  0.0507  0.2197
+  143SOL    HW1  428   1.284   0.626   1.291 -0.6132 -0.5616 -0.1429
+  143SOL    HW2  429   1.276   0.786   1.256  1.5955 -0.8208 -1.9862
+  144SOL     OW  430   0.415   0.479   1.107  0.5438  0.4464 -0.4804
+  144SOL    HW1  431   0.351   0.542   1.060 -0.7508  0.5914  1.4306
+  144SOL    HW2  432   0.404   0.489   1.206  1.0526 -2.0819 -0.1530
+  145SOL     OW  433   0.055   0.687   0.612 -0.4304 -0.3780 -0.1363
+  145SOL    HW1  434   0.142   0.681   0.659  0.1531  1.5335 -0.9222
+  145SOL    HW2  435   0.065   0.654   0.518 -0.5865 -0.2623 -0.1946
+  146SOL     OW  436   0.232   0.157   0.698 -0.3056  0.4727 -0.1095
+  146SOL    HW1  437   0.148   0.204   0.725 -0.1836 -0.3704  1.8186
+  146SOL    HW2  438   0.216   0.059   0.696  0.0021  0.4405 -2.1105
+  147SOL     OW  439   0.826   0.242   0.858 -0.0788 -0.2425 -0.3485
+  147SOL    HW1  440   0.790   0.313   0.918  0.9180 -1.6482  1.9843
+  147SOL    HW2  441   0.772   0.158   0.870  2.5505 -1.7222  1.5970
+  148SOL     OW  442   1.447   0.112   0.570 -0.2819 -1.1647  0.1908
+  148SOL    HW1  443   1.421   0.192   0.624  0.0705 -0.6826 -0.3477
+  148SOL    HW2  444   1.370   0.048   0.567 -0.2878 -1.2159  1.2930
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+  149SOL    HW1  446   0.753   0.622   0.769 -2.2410  0.0522  0.3956
+  149SOL    HW2  447   0.788   0.765   0.840 -3.7535  0.8686 -0.4730
+  150SOL     OW  448   1.516   0.568   1.097  0.5004  0.0484 -0.2696
+  150SOL    HW1  449   1.476   0.553   1.187 -0.3940 -0.9182 -0.8139
+  150SOL    HW2  450   1.572   0.490   1.072  0.4955  0.1743 -0.6797
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+  152SOL    HW1  455   1.340   0.927   0.898 -0.3445 -0.4581  0.0704
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+  153SOL     OW  457   0.970   0.590   1.274  0.1043 -0.6279  0.4464
+  153SOL    HW1  458   1.064   0.625   1.270  0.1502 -0.7671  0.3082
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+  154SOL    HW1  461   1.491   0.673   0.301 -0.9700  0.1523 -0.5169
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+  155SOL     OW  463   1.847   1.209   0.391 -0.3365  0.1852  0.6858
+  155SOL    HW1  464   1.911   1.194   0.465 -1.6855  1.1964  2.1008
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+  156SOL    HW1  467   1.406   1.075   1.769  2.8877  0.4281 -1.1871
+  156SOL    HW2  468   1.447   1.081   1.927  0.8685 -0.0990 -0.6325
+  157SOL     OW  469   1.819   0.586   1.653  0.0207  0.5130 -0.5014
+  157SOL    HW1  470   1.841   0.683   1.660  0.3374  0.3219  1.7482
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+  158SOL     OW  472   1.041   0.839   0.755  0.2603 -0.0018 -0.4699
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+  162SOL    HW1  485   0.809   1.014  -0.009  0.2339  0.1759  0.2770
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+  163SOL    HW1  488   0.285   1.426   0.460  1.6291  2.4964 -0.4214
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+  187SOL    HW2  561   0.227   0.997   1.429  1.8234 -1.9694  0.3415
+  188SOL     OW  562   0.914   0.467   0.189  0.0250 -0.0497  0.5260
+  188SOL    HW1  563   0.869   0.548   0.228 -2.1940 -1.2481  0.5303
+  188SOL    HW2  564   0.873   0.445   0.101  0.1643 -1.5256  0.8119
+  189SOL     OW  565   0.802   1.765   1.597  0.7827  0.5308  0.2458
+  189SOL    HW1  566   0.752   1.833   1.651  1.0780 -0.7689  2.2273
+  189SOL    HW2  567   0.873   1.723   1.654  0.7590 -1.2542 -1.0011
+  190SOL     OW  568   0.833   0.451   1.539 -0.3529  0.0862  0.0548
+  190SOL    HW1  569   0.804   0.547   1.534  1.0970  0.6001  1.3721
+  190SOL    HW2  570   0.928   0.443   1.511 -0.1881 -0.8378  0.8496
+  191SOL     OW  571   1.110   0.916   0.220 -0.0738  0.3715  0.0636
+  191SOL    HW1  572   1.129   0.820   0.199 -0.3728  0.4747 -0.6983
+  191SOL    HW2  573   1.019   0.924   0.260 -0.8193  0.5487 -1.6220
+  192SOL     OW  574   0.996   0.056   1.146  0.1624 -0.2778 -0.0476
+  192SOL    HW1  575   0.973  -0.004   1.222  1.0943 -0.7376 -0.1168
+  192SOL    HW2  576   0.960   0.147   1.163  0.1632 -0.4403  0.8337
+  193SOL     OW  577   0.514   1.254   1.408  0.5102 -0.1942 -0.3384
+  193SOL    HW1  578   0.529   1.208   1.495  1.3472  0.1252 -0.3099
+  193SOL    HW2  579   0.601   1.292   1.375 -0.6167  3.6841  0.9164
+  194SOL     OW  580   1.424   1.838   1.808 -0.2400  0.5631  0.0583
+  194SOL    HW1  581   1.487   1.822   1.732  1.2641 -1.2349  1.6342
+  194SOL    HW2  582   1.476   1.859   1.891 -1.5859 -2.3399  1.7220
+  195SOL     OW  583   0.658   1.238   0.620  0.1832 -0.7905 -0.4193
+  195SOL    HW1  584   0.748   1.197   0.606  0.9825  0.1786  1.6640
+  195SOL    HW2  585   0.604   1.180   0.680  0.0529 -0.5249 -0.2770
+  196SOL     OW  586   1.379   0.250   1.783  0.1018 -0.0028  0.0360
+  196SOL    HW1  587   1.419   0.159   1.774 -0.2720 -0.5135  3.0233
+  196SOL    HW2  588   1.435   0.304   1.846 -0.9214  1.0829  0.0256
+  197SOL     OW  589   1.406   0.936   0.181 -0.3244 -0.1773 -0.7203
+  197SOL    HW1  590   1.401   0.862   0.114 -0.2609  0.7898 -1.8092
+  197SOL    HW2  591   1.314   0.955   0.215 -0.2730 -1.1095 -0.0298
+  198SOL     OW  592   0.029   0.412   1.436 -0.5884  0.5136  0.1949
+  198SOL    HW1  593   0.096   0.477   1.398 -1.7607  0.3808 -2.1776
+  198SOL    HW2  594  -0.017   0.455   1.514  0.8048  1.3645  0.5836
+  199SOL     OW  595   0.013   1.493   0.579  0.2642  0.0446  0.2070
+  199SOL    HW1  596   0.038   1.481   0.675 -0.8555  1.5828  0.7138
+  199SOL    HW2  597  -0.078   1.455   0.563  0.2678  0.1842 -0.1438
+  200SOL     OW  598   0.446   0.238   1.024  0.1116 -0.5627 -0.0463
+  200SOL    HW1  599   0.427   0.255   0.927  1.1657 -1.4851 -0.4177
+  200SOL    HW2  600   0.439   0.325   1.074 -0.7613 -0.1370 -0.8821
+  201SOL     OW  601   0.389   0.194   0.371  0.2923 -0.2224  0.2977
+  201SOL    HW1  602   0.390   0.205   0.272  0.2331 -1.4149  0.1562
+  201SOL    HW2  603   0.333   0.115   0.395  1.1263 -0.5540  1.2128
+  202SOL     OW  604   0.672   1.424   0.814 -0.5147  0.0987 -0.6158
+  202SOL    HW1  605   0.658   1.346   0.753 -1.3147  0.0145 -0.3310
+  202SOL    HW2  606   0.730   1.491   0.770  0.3880 -0.7772 -0.7659
+  203SOL     OW  607   0.088   0.919   0.941 -0.2558 -0.1896 -0.1900
+  203SOL    HW1  608   0.116   0.831   0.979 -1.3883 -0.9661 -1.0912
+  203SOL    HW2  609  -0.006   0.939   0.969  0.0092  0.7573  0.0454
+  204SOL     OW  610   1.613   1.447   0.506 -0.4927 -0.2606  0.4996
+  204SOL    HW1  611   1.574   1.454   0.415 -0.4007 -0.4759  0.4423
+  204SOL    HW2  612   1.538   1.442   0.574 -0.5691 -0.6846  0.3890
+  205SOL     OW  613   1.801   1.172   1.523 -0.2155  0.2611  0.3302
+  205SOL    HW1  614   1.814   1.261   1.567  0.5088 -0.6005  1.8988
+  205SOL    HW2  615   1.832   1.177   1.429  2.4744  0.9271  1.2191
+  206SOL     OW  616   1.671   1.161   0.622  0.1922 -0.2442 -0.0278
+  206SOL    HW1  617   1.658   1.062   0.622 -0.6623 -0.1497 -1.2201
+  206SOL    HW2  618   1.665   1.195   0.528 -0.2131  1.0283  0.4509
+  207SOL     OW  619   0.745   0.684   1.370  0.5451  0.4467 -0.5177
+  207SOL    HW1  620   0.820   0.646   1.317  0.6229 -0.7391  0.4089
+  207SOL    HW2  621   0.664   0.694   1.312  0.0609 -2.5827 -0.4504
+  208SOL     OW  622   0.821   0.317   1.194  0.3533  0.2372  0.1565
+  208SOL    HW1  623   0.768   0.363   1.123  1.7669  2.1159  0.2624
+  208SOL    HW2  624   0.767   0.309   1.277 -1.3751 -2.1248 -1.1510
+  209SOL     OW  625   1.664   1.037   1.689 -0.5066 -0.1336  0.0077
+  209SOL    HW1  626   1.571   1.021   1.654  0.1669 -2.3872 -0.8767
+  209SOL    HW2  627   1.709   1.105   1.632 -1.4398  0.6017  0.1271
+  210SOL     OW  628   1.819   0.231   0.807  0.0611 -0.2248  0.0239
+  210SOL    HW1  629   1.853   0.144   0.843  0.6209 -0.2640 -0.5752
+  210SOL    HW2  630   1.720   0.237   0.822 -0.2364 -1.6140 -1.2381
+  211SOL     OW  631   0.978   1.242   0.144 -0.5164  0.1797  0.0354
+  211SOL    HW1  632   0.938   1.317   0.092  0.1467  1.5692  1.4794
+  211SOL    HW2  633   0.947   1.247   0.239  0.9803 -0.2585  0.5707
+  212SOL     OW  634   0.778   0.948   0.748  0.4554  0.4761 -0.2959
+  212SOL    HW1  635   0.817   1.007   0.676 -0.5191  1.1880 -0.2540
+  212SOL    HW2  636   0.696   0.991   0.784  0.9419  0.1162  1.2582
+  213SOL     OW  637   1.814   1.672   1.613  0.1019 -0.6233 -0.3354
+  213SOL    HW1  638   1.826   1.685   1.711 -0.0902  1.8048 -0.5930
+  213SOL    HW2  639   1.874   1.599   1.581  1.5938 -0.1227  1.2711
+  214SOL     OW  640   0.068   1.175   1.260  0.0392  0.0882 -0.2717
+  214SOL    HW1  641   0.147   1.235   1.274 -0.0717 -0.0007  0.7699
+  214SOL    HW2  642   0.100   1.082   1.241  0.2686  0.8340 -3.9782
+  215SOL     OW  643   1.089   0.245   0.891  0.4985  0.4428  0.0768
+  215SOL    HW1  644   0.994   0.265   0.870 -0.9335 -1.9148  3.8632
+  215SOL    HW2  645   1.103   0.147   0.897  3.4683  0.6945 -1.5119
+  216SOL     OW  646   1.135   1.550   0.658 -0.0177 -0.0022  0.1733
+  216SOL    HW1  647   1.079   1.522   0.737  1.0751  0.2581  1.0529
+  216SOL    HW2  648   1.131   1.479   0.588  0.3337 -1.0049  1.1564
+   1.86060   1.86060   1.86060
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/ener.edr b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/ener.edr
new file mode 100644
index 00000000..1d7a9da5
Binary files /dev/null and b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/ener.edr differ
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/md.log b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/md.log
new file mode 100644
index 00000000..f4b14697
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/md.log
@@ -0,0 +1,496 @@
+Log file opened on Wed Jan  3 14:56:25 2024
+Host: FAIRmat-AreaC2-Rudzinski  pid: 385680  rank ID: 0  number of ranks:  1
+                      :-) GROMACS - gmx mdrun, 2018.6 (-:
+
+                            GROMACS is written by:
+     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
+    Par Bjelkmar    Aldert van Buuren   Rudi van Drunen     Anton Feenstra  
+  Gerrit Groenhof    Aleksei Iupinov   Christoph Junghans   Anca Hamuraru   
+ Vincent Hindriksen Dimitrios Karkoulis    Peter Kasson        Jiri Kraus    
+  Carsten Kutzner      Per Larsson      Justin A. Lemkul    Viveca Lindahl  
+  Magnus Lundborg   Pieter Meulenhoff    Erik Marklund      Teemu Murtola   
+    Szilard Pall       Sander Pronk      Roland Schulz     Alexey Shvetsov  
+   Michael Shirts     Alfons Sijbers     Peter Tieleman    Teemu Virolainen 
+ Christian Wennberg    Maarten Wolf   
+                           and the project leaders:
+        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
+
+Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+Copyright (c) 2001-2017, The GROMACS development team at
+Uppsala University, Stockholm University and
+the Royal Institute of Technology, Sweden.
+check out http://www.gromacs.org for more information.
+
+GROMACS is free software; you can redistribute it and/or modify it
+under the terms of the GNU Lesser General Public License
+as published by the Free Software Foundation; either version 2.1
+of the License, or (at your option) any later version.
+
+GROMACS:      gmx mdrun, version 2018.6
+Executable:   /home/jfrudzinski/miniconda3/envs/martignac_2/bin/gmx
+Data prefix:  /home/jfrudzinski/miniconda3/envs/martignac_2
+Working dir:  /home/jfrudzinski/work/DEV_Examples/GRO_DEV/MD_Overview/Water/integrators_1frame
+Command line:
+  gmx mdrun -s water.tpr -o water.trr
+
+GROMACS version:    2018.6
+Precision:          single
+Memory model:       64 bit
+MPI library:        thread_mpi
+OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
+GPU support:        OpenCL
+SIMD instructions:  SSE2
+FFT library:        fftw-3.3.8-sse2-avx
+RDTSCP usage:       disabled
+TNG support:        enabled
+Hwloc support:      hwloc-1.11.9
+Tracing support:    disabled
+Built on:           2019-05-12 20:18:02
+Built by:           root@default-0e84dd72-7298-44a4-a670-e10728e370dd [CMAKE]
+Build OS/arch:      Linux 4.4.0-96-generic x86_64
+Build CPU vendor:   Unknown
+Build CPU brand:    Unknown
+Build CPU family:   0   Model: 0   Stepping: 0
+Build CPU features: Unknown
+C compiler:         /opt/conda/conda-bld/gromacs_1557692095347/_build_env/bin/x86_64-conda_cos6-linux-gnu-cc GNU 7.3.0
+C compiler flags:    -msse2   -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -I/home/jfrudzinski/miniconda3/envs/martignac_2/include -fdebug-prefix-map=/opt/conda/conda-bld/gromacs_1557692095347/work=/usr/local/src/conda/gromacs-2018.6 -fdebug-prefix-map=/home/jfrudzinski/miniconda3/envs/martignac_2=/usr/local/src/conda-prefix  -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
+C++ compiler:       /opt/conda/conda-bld/gromacs_1557692095347/_build_env/bin/x86_64-conda_cos6-linux-gnu-c++ GNU 7.3.0
+C++ compiler flags:  -msse2   -fvisibility-inlines-hidden -std=c++17 -fmessage-length=0 -march=nocona -mtune=haswell -ftree-vectorize -fPIC -fstack-protector-strong -fno-plt -O2 -ffunction-sections -pipe -I/home/jfrudzinski/miniconda3/envs/martignac_2/include -fdebug-prefix-map=/opt/conda/conda-bld/gromacs_1557692095347/work=/usr/local/src/conda/gromacs-2018.6 -fdebug-prefix-map=/home/jfrudzinski/miniconda3/envs/martignac_2=/usr/local/src/conda-prefix -std=c++11   -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
+OpenCL include dir: /home/jfrudzinski/miniconda3/envs/martignac_2/include
+OpenCL library:     /home/jfrudzinski/miniconda3/envs/martignac_2/lib/libOpenCL.so
+OpenCL version:     2.0
+
+NOTE: Detection of GPUs failed. The API reported:
+            GROMACS cannot run tasks on a GPU.
+
+Running on 1 node with total 4 cores, 8 logical cores, 0 compatible GPUs
+Hardware detected:
+  CPU info:
+    Vendor: Intel
+    Brand:  11th Gen Intel(R) Core(TM) i7-1185G7 @ 3.00GHz
+    Family: 6   Model: 140   Stepping: 1
+    Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
+    Number of AVX-512 FMA units: Cannot run AVX-512 detection - assuming 2
+  Hardware topology: Full, with devices
+    Sockets, cores, and logical processors:
+      Socket  0: [   0   4] [   1   5] [   2   6] [   3   7]
+    Numa nodes:
+      Node  0 (16138244096 bytes mem):   0   1   2   3   4   5   6   7
+      Latency:
+               0
+         0  1.00
+    Caches:
+      L1: 49152 bytes, linesize 64 bytes, assoc. 12, shared 2 ways
+      L2: 1310720 bytes, linesize 64 bytes, assoc. 20, shared 2 ways
+      L3: 12582912 bytes, linesize 64 bytes, assoc. 12, shared 8 ways
+    PCI devices:
+      0000:00:02.0  Id: 8086:9a49  Class: 0x0300  Numa: 0
+      0000:00:0e.0  Id: 8086:9a0b  Class: 0x0104  Numa: 0
+      0000:00:14.3  Id: 8086:a0f0  Class: 0x0280  Numa: 0
+      0000:00:1f.6  Id: 8086:15fb  Class: 0x0200  Numa: 0
+
+Highest SIMD level requested by all nodes in run: AVX_512
+SIMD instructions selected at compile time:       SSE2
+This program was compiled for different hardware than you are running on,
+which could influence performance.
+
+The current CPU can measure timings more accurately than the code in
+gmx mdrun was configured to use. This might affect your simulation
+speed as accurate timings are needed for load-balancing.
+Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
+Lindahl
+GROMACS: High performance molecular simulations through multi-level
+parallelism from laptops to supercomputers
+SoftwareX 1 (2015) pp. 19-25
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
+Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
+GROMACS
+In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
+Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
+GROMACS 4.5: a high-throughput and highly parallel open source molecular
+simulation toolkit
+Bioinformatics 29 (2013) pp. 845-54
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
+GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
+molecular simulation
+J. Chem. Theory Comput. 4 (2008) pp. 435-447
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
+Berendsen
+GROMACS: Fast, Flexible and Free
+J. Comp. Chem. 26 (2005) pp. 1701-1719
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+E. Lindahl and B. Hess and D. van der Spoel
+GROMACS 3.0: A package for molecular simulation and trajectory analysis
+J. Mol. Mod. 7 (2001) pp. 306-317
+-------- -------- --- Thank You --- -------- --------
+
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+H. J. C. Berendsen, D. van der Spoel and R. van Drunen
+GROMACS: A message-passing parallel molecular dynamics implementation
+Comp. Phys. Comm. 91 (1995) pp. 43-56
+-------- -------- --- Thank You --- -------- --------
+
+Input Parameters:
+   integrator                     = sd
+   tinit                          = 0
+   dt                             = 0.001
+   nsteps                         = 1
+   init-step                      = 0
+   simulation-part                = 1
+   comm-mode                      = Linear
+   nstcomm                        = 1
+   bd-fric                        = 0
+   ld-seed                        = 651126194
+   emtol                          = 10
+   emstep                         = 0.01
+   niter                          = 20
+   fcstep                         = 0
+   nstcgsteep                     = 1000
+   nbfgscorr                      = 10
+   rtpi                           = 0.05
+   nstxout                        = 1
+   nstvout                        = 1
+   nstfout                        = 1
+   nstlog                         = 1
+   nstcalcenergy                  = 1
+   nstenergy                      = 1
+   nstxout-compressed             = 0
+   compressed-x-precision         = 1000
+   cutoff-scheme                  = Verlet
+   nstlist                        = 1
+   ns-type                        = Grid
+   pbc                            = xyz
+   periodic-molecules             = false
+   verlet-buffer-tolerance        = 0.005
+   rlist                          = 0.9
+   coulombtype                    = PME
+   coulomb-modifier               = Potential-shift
+   rcoulomb-switch                = 0
+   rcoulomb                       = 0.9
+   epsilon-r                      = 1
+   epsilon-rf                     = inf
+   vdw-type                       = Cut-off
+   vdw-modifier                   = Potential-shift
+   rvdw-switch                    = 0
+   rvdw                           = 0.9
+   DispCorr                       = EnerPres
+   table-extension                = 1
+   fourierspacing                 = 0.08
+   fourier-nx                     = 24
+   fourier-ny                     = 24
+   fourier-nz                     = 24
+   pme-order                      = 6
+   ewald-rtol                     = 1e-06
+   ewald-rtol-lj                  = 0.001
+   lj-pme-comb-rule               = Geometric
+   ewald-geometry                 = 0
+   epsilon-surface                = 0
+   implicit-solvent               = No
+   gb-algorithm                   = Still
+   nstgbradii                     = 1
+   rgbradii                       = 1
+   gb-epsilon-solvent             = 80
+   gb-saltconc                    = 0
+   gb-obc-alpha                   = 1
+   gb-obc-beta                    = 0.8
+   gb-obc-gamma                   = 4.85
+   gb-dielectric-offset           = 0.009
+   sa-algorithm                   = Ace-approximation
+   sa-surface-tension             = 2.05016
+   tcoupl                         = No
+   nsttcouple                     = -1
+   nh-chain-length                = 0
+   print-nose-hoover-chain-variables = false
+   pcoupl                         = No
+   pcoupltype                     = Isotropic
+   nstpcouple                     = -1
+   tau-p                          = 1
+   compressibility (3x3):
+      compressibility[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      compressibility[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+   ref-p (3x3):
+      ref-p[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      ref-p[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+   refcoord-scaling               = No
+   posres-com (3):
+      posres-com[0]= 0.00000e+00
+      posres-com[1]= 0.00000e+00
+      posres-com[2]= 0.00000e+00
+   posres-comB (3):
+      posres-comB[0]= 0.00000e+00
+      posres-comB[1]= 0.00000e+00
+      posres-comB[2]= 0.00000e+00
+   QMMM                           = false
+   QMconstraints                  = 0
+   QMMMscheme                     = 0
+   MMChargeScaleFactor            = 1
+qm-opts:
+   ngQM                           = 0
+   constraint-algorithm           = Lincs
+   continuation                   = false
+   Shake-SOR                      = false
+   shake-tol                      = 0.0001
+   lincs-order                    = 4
+   lincs-iter                     = 1
+   lincs-warnangle                = 30
+   nwall                          = 0
+   wall-type                      = 9-3
+   wall-r-linpot                  = -1
+   wall-atomtype[0]               = -1
+   wall-atomtype[1]               = -1
+   wall-density[0]                = 0
+   wall-density[1]                = 0
+   wall-ewald-zfac                = 3
+   pull                           = false
+   awh                            = false
+   rotation                       = false
+   interactiveMD                  = false
+   disre                          = No
+   disre-weighting                = Conservative
+   disre-mixed                    = false
+   dr-fc                          = 1000
+   dr-tau                         = 0
+   nstdisreout                    = 100
+   orire-fc                       = 0
+   orire-tau                      = 0
+   nstorireout                    = 100
+   free-energy                    = no
+   cos-acceleration               = 0
+   deform (3x3):
+      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
+   simulated-tempering            = false
+   swapcoords                     = no
+   userint1                       = 0
+   userint2                       = 0
+   userint3                       = 0
+   userint4                       = 0
+   userreal1                      = 0
+   userreal2                      = 0
+   userreal3                      = 0
+   userreal4                      = 0
+   applied-forces:
+     electric-field:
+       x:
+         E0                       = 0
+         omega                    = 0
+         t0                       = 0
+         sigma                    = 0
+       y:
+         E0                       = 0
+         omega                    = 0
+         t0                       = 0
+         sigma                    = 0
+       z:
+         E0                       = 0
+         omega                    = 0
+         t0                       = 0
+         sigma                    = 0
+grpopts:
+   nrdf:        1293
+   ref-t:         298
+   tau-t:         0.5
+annealing:          No
+annealing-npoints:           0
+   acc:	           0           0           0
+   nfreeze:           N           N           N
+   energygrp-flags[  0]: 0
+
+
+Using 1 MPI thread
+Using 8 OpenMP threads 
+
+Pinning threads with an auto-selected logical core stride of 1
+System total charge: 0.000
+Will do PME sum in reciprocal space for electrostatic interactions.
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
+A smooth particle mesh Ewald method
+J. Chem. Phys. 103 (1995) pp. 8577-8592
+-------- -------- --- Thank You --- -------- --------
+
+Using a Gaussian width (1/beta) of 0.260197 nm for Ewald
+Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-06
+Initialized non-bonded Ewald correction tables, spacing: 8.41e-04 size: 1071
+
+Long Range LJ corr.: <C6> 2.9078e-04
+Generated table with 950 data points for Ewald.
+Tabscale = 500 points/nm
+Generated table with 950 data points for LJ6.
+Tabscale = 500 points/nm
+Generated table with 950 data points for LJ12.
+Tabscale = 500 points/nm
+
+Using SIMD 4x4 nonbonded short-range kernels
+
+Using a 4x4 pair-list setup:
+  updated every 1 steps, buffer 0.000 nm, rlist 0.900 nm
+At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
+  updated every 1 steps, buffer 0.000 nm, rlist 0.900 nm
+
+Using geometric Lennard-Jones combination rule
+
+Removing pbc first time
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+S. Miyamoto and P. A. Kollman
+SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
+Water Models
+J. Comp. Chem. 13 (1992) pp. 952-962
+-------- -------- --- Thank You --- -------- --------
+
+
+Intra-simulation communication will occur every 1 steps.
+Center of mass motion removal mode is Linear
+We have the following groups for center of mass motion removal:
+  0:  rest
+
+++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
+N. Goga and A. J. Rzepiela and A. H. de Vries and S. J. Marrink and H. J. C.
+Berendsen
+Efficient Algorithms for Langevin and DPD Dynamics
+J. Chem. Theory Comput. 8 (2012) pp. 3637--3649
+-------- -------- --- Thank You --- -------- --------
+
+There are: 648 Atoms
+
+Constraining the starting coordinates (step 0)
+
+Constraining the coordinates at t0-dt (step 0)
+RMS relative constraint deviation after constraining: 0.00e+00
+Initial temperature: 299.045 K
+
+Started mdrun on rank 0 Wed Jan  3 14:56:26 2024
+           Step           Time
+              0        0.00000
+
+   Energies (kJ/mol)
+        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.      Potential
+    1.98181e+03   -1.08747e+02   -1.21912e+04    1.28385e+02   -1.01898e+04
+    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
+    1.61768e+03   -8.57208e+03    3.00948e+02   -2.80811e+02   -5.11119e+02
+
+           Step           Time
+              1        0.00100
+
+Writing checkpoint, step 1 at Wed Jan  3 14:56:26 2024
+
+
+   Energies (kJ/mol)
+        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.      Potential
+    1.97775e+03   -1.08747e+02   -1.22025e+04    1.24428e+02   -1.02090e+04
+    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
+    1.63695e+03   -8.57210e+03    3.04532e+02   -2.80811e+02   -6.09001e+02
+
+	<======  ###############  ==>
+	<====  A V E R A G E S  ====>
+	<==  ###############  ======>
+
+	Statistics over 2 steps using 2 frames
+
+   Energies (kJ/mol)
+        LJ (SR)  Disper. corr.   Coulomb (SR)   Coul. recip.      Potential
+    1.97978e+03   -1.08747e+02   -1.21968e+04    1.26407e+02   -1.01994e+04
+    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
+    1.62732e+03   -8.57209e+03    3.02740e+02   -2.80811e+02   -5.60060e+02
+
+   Total Virial (kJ/mol)
+    6.69609e+02    1.15288e+02    1.45554e+02
+    1.15346e+02    5.78633e+02   -7.83009e+00
+    1.45903e+02   -7.10872e+00    7.04938e+02
+
+   Pressure (bar)
+   -7.60101e+02   -5.11688e+02   -6.03046e+02
+   -5.11985e+02   -3.72282e+02    8.20121e+01
+   -6.04846e+02    7.82927e+01   -5.47797e+02
+
+
+	M E G A - F L O P S   A C C O U N T I N G
+
+ NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
+ RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
+ W3=SPC/TIP3p  W4=TIP4p (single or pairs)
+ V&F=Potential and force  V=Potential only  F=Force only
+
+ Computing:                               M-Number         M-Flops  % Flops
+-----------------------------------------------------------------------------
+ Pair Search distance check               0.304438           2.740     8.5
+ NxN QSTab Elec. + LJ [V&F]               0.205984          12.153    37.8
+ NxN QSTab Elec. [V&F]                    0.198208           8.127    25.3
+ Calc Weights                             0.003888           0.140     0.4
+ Spread Q Bspline                         0.279936           0.560     1.7
+ Gather F Bspline                         0.279936           1.680     5.2
+ 3D-FFT                                   0.760588           6.085    18.9
+ Solve PME                                0.001152           0.074     0.2
+ Shift-X                                  0.001296           0.008     0.0
+ Virial                                   0.001386           0.025     0.1
+ Update                                   0.001296           0.040     0.1
+ Stop-CM                                  0.001944           0.019     0.1
+ Calc-Ekin                                0.001944           0.052     0.2
+ Constraint-V                             0.003240           0.026     0.1
+ Constraint-Vir                           0.001296           0.031     0.1
+ Settle                                   0.001296           0.419     1.3
+-----------------------------------------------------------------------------
+ Total                                                      32.178   100.0
+-----------------------------------------------------------------------------
+
+
+     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G
+
+On 1 MPI rank, each using 8 OpenMP threads
+
+ Computing:          Num   Num      Call    Wall time         Giga-Cycles
+                     Ranks Threads  Count      (s)         total sum    %
+-----------------------------------------------------------------------------
+ Neighbor search        1    8          2       0.001          0.014   3.1
+ Force                  1    8          2       0.001          0.012   2.7
+ PME mesh               1    8          2       0.000          0.005   1.2
+ NB X/F buffer ops.     1    8          2       0.000          0.000   0.0
+ Write traj.            1    8          2       0.017          0.252  55.1
+ Update                 1    8          4       0.011          0.159  34.8
+ Constraints            1    8          4       0.000          0.002   0.5
+ Rest                                           0.001          0.012   2.5
+-----------------------------------------------------------------------------
+ Total                                          0.032          0.457 100.0
+-----------------------------------------------------------------------------
+ Breakdown of PME mesh computation
+-----------------------------------------------------------------------------
+ PME spread             1    8          2       0.000          0.002   0.5
+ PME gather             1    8          2       0.000          0.002   0.3
+ PME 3D-FFT             1    8          4       0.000          0.001   0.3
+ PME solve Elec         1    8          2       0.000          0.000   0.1
+-----------------------------------------------------------------------------
+
+               Core t (s)   Wall t (s)        (%)
+       Time:        0.253        0.032      800.0
+                 (ns/day)    (hour/ns)
+Performance:        5.461        4.395
+Finished mdrun on rank 0 Wed Jan  3 14:56:26 2024
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/mdout.mdp b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/mdout.mdp
new file mode 100644
index 00000000..ff10e642
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/mdout.mdp
@@ -0,0 +1,353 @@
+;
+;	File 'mdout.mdp' was generated
+;	By user: jfrudzinski (1000)
+;	On host: FAIRmat-AreaC2-Rudzinski
+;	At date: Wed Jan  3 14:54:36 2024
+;
+;	Created by:
+;	                     :-) GROMACS - gmx grompp, 2018.6 (-:
+;	
+;	Executable:   /home/jfrudzinski/miniconda3/envs/martignac_2/bin/gmx
+;	Data prefix:  /home/jfrudzinski/miniconda3/envs/martignac_2
+;	Working dir:  /home/jfrudzinski/work/DEV_Examples/GRO_DEV/MD_Overview/Water/integrators_1frame
+;	Command line:
+;	  gmx grompp -f water.298.mdp -c water.confout.gro -p water.top -o water.tpr
+
+; VARIOUS PREPROCESSING OPTIONS
+; Preprocessor information: use cpp syntax.
+; e.g.: -I/home/joe/doe -I/home/mary/roe
+include                  = -I/gpfs/work/jfr148/pkg/gromacs-4.0.7/share/top/
+; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)
+define                   = 
+
+; RUN CONTROL PARAMETERS
+integrator               = sd
+; Start time and timestep in ps
+tinit                    = 0.0
+dt                       = 0.001
+nsteps                   = 1
+; For exact run continuation or redoing part of a run
+init-step                = 0
+; Part index is updated automatically on checkpointing (keeps files separate)
+simulation-part          = 1
+; mode for center of mass motion removal
+comm-mode                = linear
+; number of steps for center of mass motion removal
+nstcomm                  = 1
+; group(s) for center of mass motion removal
+comm-grps                = 
+
+; LANGEVIN DYNAMICS OPTIONS
+; Friction coefficient (amu/ps) and random seed
+bd-fric                  = 0
+ld-seed                  = -1
+
+; ENERGY MINIMIZATION OPTIONS
+; Force tolerance and initial step-size
+emtol                    = 10
+emstep                   = 0.01
+; Max number of iterations in relax-shells
+niter                    = 20
+; Step size (ps^2) for minimization of flexible constraints
+fcstep                   = 0
+; Frequency of steepest descents steps when doing CG
+nstcgsteep               = 1000
+nbfgscorr                = 10
+
+; TEST PARTICLE INSERTION OPTIONS
+rtpi                     = 0.05
+
+; OUTPUT CONTROL OPTIONS
+; Output frequency for coords (x), velocities (v) and forces (f)
+nstxout                  = 1
+nstvout                  = 1
+nstfout                  = 1
+; Output frequency for energies to log file and energy file
+nstlog                   = 1
+nstcalcenergy            = 100
+nstenergy                = 1
+; Output frequency and precision for .xtc file
+nstxout-compressed       = 0
+compressed-x-precision   = 1000
+; This selects the subset of atoms for the compressed
+; trajectory file. You can select multiple groups. By
+; default, all atoms will be written.
+compressed-x-grps        = 
+; Selection of energy groups
+energygrps               = System
+
+; NEIGHBORSEARCHING PARAMETERS
+; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups)
+cutoff-scheme            = Verlet
+; nblist update frequency
+nstlist                  = 1
+; ns algorithm (simple or grid)
+ns_type                  = grid
+; Periodic boundary conditions: xyz, no, xy
+pbc                      = xyz
+periodic-molecules       = no
+; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom,
+; a value of -1 means: use rlist
+verlet-buffer-tolerance  = 0.005
+; nblist cut-off        
+rlist                    = 0.9
+; long-range cut-off for switched potentials
+
+; OPTIONS FOR ELECTROSTATICS AND VDW
+; Method for doing electrostatics
+coulombtype              = PME
+coulomb-modifier         = Potential-shift-Verlet
+rcoulomb-switch          = 0
+rcoulomb                 = 0.9
+; Relative dielectric constant for the medium and the reaction field
+epsilon-r                = 1
+epsilon-rf               = 0
+; Method for doing Van der Waals
+vdwtype                  = cutoff
+vdw-modifier             = Potential-shift-Verlet
+; cut-off lengths       
+rvdw-switch              = 0
+rvdw                     = 0.9
+; Apply long range dispersion corrections for Energy and Pressure
+DispCorr                 = EnerPres
+; Extension of the potential lookup tables beyond the cut-off
+table-extension          = 1
+; Separate tables between energy group pairs
+energygrp-table          = 
+; Spacing for the PME/PPPM FFT grid
+fourierspacing           = 0.08
+; FFT grid size, when a value is 0 fourierspacing will be used
+fourier-nx               = 0
+fourier-ny               = 0
+fourier-nz               = 0
+; EWALD/PME/PPPM parameters
+pme_order                = 6
+ewald_rtol               = 1e-06
+ewald-rtol-lj            = 0.001
+lj-pme-comb-rule         = Geometric
+ewald-geometry           = 3d
+epsilon-surface          = 0
+
+; IMPLICIT SOLVENT ALGORITHM
+implicit-solvent         = No
+
+; GENERALIZED BORN ELECTROSTATICS
+; Algorithm for calculating Born radii
+gb-algorithm             = Still
+; Frequency of calculating the Born radii inside rlist
+nstgbradii               = 1
+; Cutoff for Born radii calculation; the contribution from atoms
+; between rlist and rgbradii is updated every nstlist steps
+rgbradii                 = 1
+; Dielectric coefficient of the implicit solvent
+gb-epsilon-solvent       = 80
+; Salt concentration in M for Generalized Born models
+gb-saltconc              = 0
+; Scaling factors used in the OBC GB model. Default values are OBC(II)
+gb-obc-alpha             = 1
+gb-obc-beta              = 0.8
+gb-obc-gamma             = 4.85
+gb-dielectric-offset     = 0.009
+sa-algorithm             = Ace-approximation
+; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA
+; The value -1 will set default value for Still/HCT/OBC GB-models.
+sa-surface-tension       = -1
+
+; OPTIONS FOR WEAK COUPLING ALGORITHMS
+; Temperature coupling  
+tcoupl                   = No
+nsttcouple               = -1
+nh-chain-length          = 10
+print-nose-hoover-chain-variables = no
+; Groups to couple separately
+tc_grps                  = System
+; Time constant (ps) and reference temperature (K)
+tau_t                    = 0.5
+ref_t                    = 298
+; pressure coupling     
+pcoupl                   = No
+pcoupltype               = Isotropic
+nstpcouple               = -1
+; Time constant (ps), compressibility (1/bar) and reference P (bar)
+tau-p                    = 1
+compressibility          = 
+ref-p                    = 
+; Scaling of reference coordinates, No, All or COM
+refcoord-scaling         = No
+
+; OPTIONS FOR QMMM calculations
+QMMM                     = no
+; Groups treated Quantum Mechanically
+QMMM-grps                = 
+; QM method             
+QMmethod                 = 
+; QMMM scheme           
+QMMMscheme               = normal
+; QM basisset           
+QMbasis                  = 
+; QM charge             
+QMcharge                 = 
+; QM multiplicity       
+QMmult                   = 
+; Surface Hopping       
+SH                       = 
+; CAS space options     
+CASorbitals              = 
+CASelectrons             = 
+SAon                     = 
+SAoff                    = 
+SAsteps                  = 
+; Scale factor for MM charges
+MMChargeScaleFactor      = 1
+
+; SIMULATED ANNEALING  
+; Type of annealing for each temperature group (no/single/periodic)
+annealing                = 
+; Number of time points to use for specifying annealing in each group
+annealing-npoints        = 
+; List of times at the annealing points for each group
+annealing-time           = 
+; Temp. at each annealing point, for each group.
+annealing-temp           = 
+
+; GENERATE VELOCITIES FOR STARTUP RUN
+gen_vel                  = yes
+gen_temp                 = 298
+gen_seed                 = 173529
+
+; OPTIONS FOR BONDS    
+constraints              = none
+; Type of constraint algorithm
+constraint-algorithm     = Lincs
+; Do not constrain the start configuration
+continuation             = no
+; Use successive overrelaxation to reduce the number of shake iterations
+Shake-SOR                = no
+; Relative tolerance of shake
+shake-tol                = 0.0001
+; Highest order in the expansion of the constraint coupling matrix
+lincs-order              = 4
+; Number of iterations in the final step of LINCS. 1 is fine for
+; normal simulations, but use 2 to conserve energy in NVE runs.
+; For energy minimization with constraints it should be 4 to 8.
+lincs-iter               = 1
+; Lincs will write a warning to the stderr if in one step a bond
+; rotates over more degrees than
+lincs-warnangle          = 30
+; Convert harmonic bonds to morse potentials
+morse                    = no
+
+; ENERGY GROUP EXCLUSIONS
+; Pairs of energy groups for which all non-bonded interactions are excluded
+energygrp-excl           = 
+
+; WALLS                
+; Number of walls, type, atom types, densities and box-z scale factor for Ewald
+nwall                    = 0
+wall-type                = 9-3
+wall-r-linpot            = -1
+wall-atomtype            = 
+wall-density             = 
+wall-ewald-zfac          = 3
+
+; COM PULLING          
+pull                     = no
+
+; AWH biasing          
+awh                      = no
+
+; ENFORCED ROTATION    
+; Enforced rotation: No or Yes
+rotation                 = no
+
+; Group to display and/or manipulate in interactive MD session
+IMD-group                = 
+
+; NMR refinement stuff 
+; Distance restraints type: No, Simple or Ensemble
+disre                    = No
+; Force weighting of pairs in one distance restraint: Conservative or Equal
+disre-weighting          = Conservative
+; Use sqrt of the time averaged times the instantaneous violation
+disre-mixed              = no
+disre-fc                 = 1000
+disre-tau                = 0
+; Output frequency for pair distances to energy file
+nstdisreout              = 100
+; Orientation restraints: No or Yes
+orire                    = no
+; Orientation restraints force constant and tau for time averaging
+orire-fc                 = 0
+orire-tau                = 0
+orire-fitgrp             = 
+; Output frequency for trace(SD) and S to energy file
+nstorireout              = 100
+
+; Free energy variables
+free-energy              = no
+couple-moltype           = 
+couple-lambda0           = vdw-q
+couple-lambda1           = vdw-q
+couple-intramol          = no
+init-lambda              = -1
+init-lambda-state        = -1
+delta-lambda             = 0
+nstdhdl                  = 50
+fep-lambdas              = 
+mass-lambdas             = 
+coul-lambdas             = 
+vdw-lambdas              = 
+bonded-lambdas           = 
+restraint-lambdas        = 
+temperature-lambdas      = 
+calc-lambda-neighbors    = 1
+init-lambda-weights      = 
+dhdl-print-energy        = no
+sc-alpha                 = 0
+sc-power                 = 1
+sc-r-power               = 6
+sc-sigma                 = 0.3
+sc-coul                  = no
+separate-dhdl-file       = yes
+dhdl-derivatives         = yes
+dh_hist_size             = 0
+dh_hist_spacing          = 0.1
+
+; Non-equilibrium MD stuff
+acc-grps                 = 
+accelerate               = 
+freezegrps               = 
+freezedim                = 
+cos-acceleration         = 0
+deform                   = 
+
+; simulated tempering variables
+simulated-tempering      = no
+simulated-tempering-scaling = geometric
+sim-temp-low             = 300
+sim-temp-high            = 300
+
+; Ion/water position swapping for computational electrophysiology setups
+; Swap positions along direction: no, X, Y, Z
+swapcoords               = no
+adress                   = no
+
+; User defined thingies
+user1-grps               = 
+user2-grps               = 
+userint1                 = 0
+userint2                 = 0
+userint3                 = 0
+userint4                 = 0
+userreal1                = 0
+userreal2                = 0
+userreal3                = 0
+userreal4                = 0
+; Electric fields
+; Format for electric-field-x, etc. is: four real variables:
+; amplitude (V/nm), frequency omega (1/ps), time for the pulse peak (ps),
+; and sigma (ps) width of the pulse. Omega = 0 means static field,
+; sigma = 0 means no pulse, leaving the field to be a cosine function.
+electric-field-x         = 0 0 0 0
+electric-field-y         = 0 0 0 0
+electric-field-z         = 0 0 0 0
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/state.cpt b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/state.cpt
new file mode 100644
index 00000000..b407089f
Binary files /dev/null and b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/state.cpt differ
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/water.298.mdp b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/water.298.mdp
new file mode 100644
index 00000000..19898243
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/water.298.mdp
@@ -0,0 +1,52 @@
+; Preprocessing
+include             = -I/gpfs/work/jfr148/pkg/gromacs-4.0.7/share/top/
+
+; Run Control
+integrator          =  sd
+tinit               =  0.0
+dt                  =  0.001	; 1.0 fs
+nsteps              =  1	; 20 ns	
+nstcomm             =  1   	; no. steps between removing com motion
+comm-mode	    =  linear	; remove com translation
+
+; Output Control
+nstxout	            =  1	; no. steps between printing coords to trr file => 1ps
+nstvout             =  1     ; no. steps between printing veloc  to trr file
+nstfout             =  1     ; no. steps between printing forces to trr file => 1ps
+nstlog              =  1     ; no. steps between printing energy to log file => 1ps
+nstenergy           =  1     ; no. steps between printing energy to edr file => 1ps
+nstxtcout           =  0        ; no. stpes between printing coords to xtc file
+energygrps          =  System   ; groups for writing energy file    
+
+; Neighbor searching
+nstlist             =  1	; update neighbor list every step
+ns_type             =  grid	; check neighbor list using grid
+rlist               =  0.9	; cutoff distance (nm) for short-range neighbor list
+
+; Electrostatics and VdW
+coulombtype         =  PME	; fast particle-mesh ewald electrostatics
+rcoulomb            =  0.9	; distance for the Coulomb cut-off
+vdwtype	            =  cutoff	; truncated LJ interactions
+rvdw		    =  0.9 	; distance for LJ cut-off
+DispCorr	    =  EnerPres	; apply long range disp. correct. for Energy/Pres
+fourierspacing	    =  0.08	; max grid spacing fr FFT grid in PME
+pme_order	    =  6 	; interpolation order for PME
+ewald_rtol	    =  1e-06	; relative strength of direct potential at cutoff
+optimize_fft	    =  yes	; optimize fft_grids
+
+; Temperature Coupling
+;tcoupl	            =  nose-hoover	; nose-hoover for correct ensemble
+tc_grps             =  System           ; groups to couple separtly to temp. bath
+tau_t               =  0.5 		; time constant for coupling
+ref_t		    =  298  		; ref. temperature for coupling
+
+; Velocity generation
+gen_vel             =  yes              ; generate velocities with Max. dist.
+gen_temp            =  298              ; temp. for Max. dist.
+gen_seed            =  173529           ; for random number generator
+
+; Pressure coupling
+;pcoupl                   = Parrinello-Rahman
+;tau-p                    = 5.0
+;compressibility          = 7.4e-5
+;ref-p                    = 1.0
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/water.confout.gro b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/water.confout.gro
new file mode 100644
index 00000000..0244d504
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/water.confout.gro
@@ -0,0 +1,651 @@
+spce water
+  648
+    1SOL     OW    1   0.427   0.087   1.634  0.0670  0.6261 -0.3260
+    1SOL    HW1    2   0.352   0.153   1.636 -0.6525 -0.2083  0.2628
+    1SOL    HW2    3   0.394  -0.001   1.600  1.0005  0.5272 -1.0056
+    2SOL     OW    4   0.365   0.990   0.648  0.2321 -0.9063 -0.2980
+    2SOL    HW1    5   0.377   0.914   0.584 -0.7093 -1.6057  0.3416
+    2SOL    HW2    6   0.274   1.030   0.635 -0.0303 -1.1620  0.7020
+    3SOL     OW    7   1.293   1.628   1.682  0.0780  0.2611 -0.6033
+    3SOL    HW1    8   1.334   1.698   1.741  0.7308 -0.2019 -0.4969
+    3SOL    HW2    9   1.365   1.565   1.651 -0.3690  0.1198 -1.3618
+    4SOL     OW   10   0.922   1.027   1.587 -0.3854 -0.0836  0.3470
+    4SOL    HW1   11   0.948   1.121   1.565  0.9210 -0.3821  0.5298
+    4SOL    HW2   12   0.938   1.009   1.684 -0.7039 -0.4697  0.3326
+    5SOL     OW   13   0.871   1.326   0.395 -0.6365  0.2971  0.0566
+    5SOL    HW1   14   0.954   1.367   0.432 -0.7776 -1.1407  2.0646
+    5SOL    HW2   15   0.792   1.382   0.422 -0.5051  0.5885 -0.1623
+    6SOL     OW   16   0.300   0.863   0.124 -0.1337 -0.5286  0.6475
+    6SOL    HW1   17   0.252   0.908   0.049 -1.0561  1.0342  2.1570
+    6SOL    HW2   18   0.299   0.922   0.205  1.6716 -1.7891  1.6154
+    7SOL     OW   19   1.513   1.574   0.937  0.3489 -0.4140 -0.5038
+    7SOL    HW1   20   1.574   1.495   0.937 -0.2476 -0.8879  0.6897
+    7SOL    HW2   21   1.443   1.562   1.007 -0.3960  0.6801 -1.0436
+    8SOL     OW   22   1.705   1.514   1.173 -0.1728 -0.3886 -0.3651
+    8SOL    HW1   23   1.786   1.568   1.155  0.1740 -1.0345 -0.7801
+    8SOL    HW2   24   1.624   1.573   1.176  0.3017  0.2413 -0.0157
+    9SOL     OW   25   1.346   0.399   0.374 -0.2217 -0.0023 -0.6622
+    9SOL    HW1   26   1.268   0.405   0.436  1.0405  0.9231  0.8953
+    9SOL    HW2   27   1.332   0.325   0.308 -1.4615 -1.1888  0.9146
+   10SOL     OW   28   1.416   0.982   1.613 -0.4443 -0.1641 -0.9839
+   10SOL    HW1   29   1.364   0.897   1.617 -0.1396 -0.3256 -0.3383
+   10SOL    HW2   30   1.382   1.039   1.538 -2.3322  0.2276  0.1171
+   11SOL     OW   31   0.580   1.437   1.073 -0.2645 -0.1773 -0.3312
+   11SOL    HW1   32   0.642   1.499   1.121  0.2129  1.8158 -3.4048
+   11SOL    HW2   33   0.588   1.451   0.975 -1.7990 -3.5997 -1.0257
+   12SOL     OW   34   0.427   0.541   0.668  0.3481  0.7721  0.0708
+   12SOL    HW1   35   0.377   0.511   0.588 -0.3644  2.2390 -0.0381
+   12SOL    HW2   36   0.375   0.611   0.717  0.5845 -0.3903  2.0411
+   13SOL     OW   37   1.496   0.946   1.174 -1.1781 -0.4731  0.1821
+   13SOL    HW1   38   1.552   0.866   1.151 -1.0533 -0.6283  1.0416
+   13SOL    HW2   39   1.463   0.988   1.089  2.8701  1.5463 -0.5222
+   14SOL     OW   40   1.416   1.196   0.728 -0.3722 -0.4588  0.0386
+   14SOL    HW1   41   1.405   1.294   0.711  0.6383 -0.0701  1.5692
+   14SOL    HW2   42   1.483   1.159   0.663  1.3291  0.4366  1.2514
+   15SOL     OW   43   0.619   0.002   0.834  0.7133 -0.2925 -0.1190
+   15SOL    HW1   44   0.573  -0.007   0.922  1.7589  0.6710  0.5447
+   15SOL    HW2   45   0.569   0.066   0.776  1.3074  0.9132  0.6769
+   16SOL     OW   46   1.846   0.346   0.269 -0.1925 -0.3968  0.0159
+   16SOL    HW1   47   1.760   0.391   0.293 -0.9099 -0.9936 -1.4032
+   16SOL    HW2   48   1.885   0.303   0.350 -1.8304 -1.1379  0.4206
+   17SOL     OW   49   0.693   0.116   1.700 -0.6480 -0.3964  0.0768
+   17SOL    HW1   50   0.692   0.123   1.800 -0.4937  3.7620 -0.1259
+   17SOL    HW2   51   0.599   0.117   1.666 -0.6608 -0.0908  0.1170
+   18SOL     OW   52   0.456   1.026   1.253  0.0076  0.5492 -0.4187
+   18SOL    HW1   53   0.483   1.101   1.314 -1.2425  0.8447 -0.2137
+   18SOL    HW2   54   0.375   0.980   1.291 -0.9817  0.9408 -2.0289
+   19SOL     OW   55   1.527   1.386   1.709  0.4604  0.9018  0.3604
+   19SOL    HW1   56   1.603   1.419   1.764  1.0192  0.4291 -0.1245
+   19SOL    HW2   57   1.502   1.293   1.738  0.0285  1.0746  0.5546
+   20SOL     OW   58   1.005   0.850   1.021  0.1355 -0.5359 -0.7402
+   20SOL    HW1   59   0.985   0.762   1.063 -3.2822  0.8645  0.8087
+   20SOL    HW2   60   0.996   0.843   0.922  0.1796 -1.9654 -0.6546
+   21SOL     OW   61   0.847   0.985   0.318 -0.3657  0.1897 -0.1920
+   21SOL    HW1   62   0.779   1.048   0.280  0.4283  0.3906 -1.3311
+   21SOL    HW2   63   0.829   0.971   0.415  0.0501  3.0261  0.3556
+   22SOL     OW   64   1.736   1.128   0.100 -0.0334  0.2351  0.2388
+   22SOL    HW1   65   1.733   1.056   0.170 -0.6283  0.4721  0.4550
+   22SOL    HW2   66   1.707   1.090   0.012  0.1957  0.0744  0.2292
+   23SOL     OW   67   1.674   0.501   0.733  0.2174 -0.2414 -0.5442
+   23SOL    HW1   68   1.652   0.438   0.658 -0.7330 -1.1733  0.4895
+   23SOL    HW2   69   1.754   0.555   0.709  1.5458 -2.4026 -1.1449
+   24SOL     OW   70   1.556   1.730   1.574  0.1115  0.8356 -0.3735
+   24SOL    HW1   71   1.655   1.719   1.580 -0.1854 -2.1308 -0.3894
+   24SOL    HW2   72   1.516   1.651   1.529 -2.0700  3.1642 -2.7110
+   25SOL     OW   73   0.253   1.337   1.345 -0.2789 -0.5652 -0.0727
+   25SOL    HW1   74   0.330   1.298   1.395  0.2003  0.0443 -0.3309
+   25SOL    HW2   75   0.284   1.416   1.292 -1.3942  0.7354  1.1589
+   26SOL     OW   76   1.446   1.139   0.410  0.1182  0.1211  0.0539
+   26SOL    HW1   77   1.392   1.177   0.334 -0.4896 -0.2493  0.2996
+   26SOL    HW2   78   1.477   1.047   0.386  2.4009  1.1046 -0.9327
+   27SOL     OW   79   1.225   1.804   0.579  0.0589 -0.4474 -0.5554
+   27SOL    HW1   80   1.159   1.878   0.590  0.5296 -0.0090 -0.6857
+   27SOL    HW2   81   1.185   1.718   0.611 -0.4339 -0.1110 -0.2791
+   28SOL     OW   82   1.697   1.262   1.165  0.1616 -0.2671 -0.5062
+   28SOL    HW1   83   1.787   1.226   1.190 -0.6172 -1.9886 -0.1528
+   28SOL    HW2   84   1.699   1.362   1.171  2.1036 -0.2741 -0.6882
+   29SOL     OW   85   0.580   0.785   1.158  0.1434  0.1938  0.7586
+   29SOL    HW1   86   0.607   0.804   1.064 -2.4326  0.3370  0.0057
+   29SOL    HW2   87   0.538   0.866   1.198 -0.8218 -0.5404  1.2630
+   30SOL     OW   88   0.189   1.181   0.904  0.2382  0.0057 -0.7397
+   30SOL    HW1   89   0.275   1.190   0.955  0.5824  0.3086 -1.3807
+   30SOL    HW2   90   0.158   1.086   0.909  1.0241 -0.2774 -1.1673
+   31SOL     OW   91   0.072   1.404   0.836 -0.1656 -0.0125 -0.7989
+   31SOL    HW1   92   0.110   1.313   0.847  1.7058  1.0723  2.4899
+   31SOL    HW2   93  -0.022   1.406   0.869  0.0233 -0.5983 -0.2238
+   32SOL     OW   94   0.994   1.652   1.766  0.2522 -0.4047  0.0343
+   32SOL    HW1   95   1.051   1.607   1.697 -0.2973 -0.5997 -0.2926
+   32SOL    HW2   96   1.043   1.730   1.803  0.4879 -0.1974 -0.7016
+   33SOL     OW   97   1.853   0.024   0.098 -0.2847  0.1747 -0.1183
+   33SOL    HW1   98   1.766   0.073   0.099 -0.6779 -0.4934 -0.8904
+   33SOL    HW2   99   1.835  -0.075   0.097  0.4902  0.0112  0.8744
+   34SOL     OW  100   1.170   1.086   0.680  0.0753  0.0095  0.1841
+   34SOL    HW1  101   1.115   1.123   0.755  0.5971 -0.9247  1.0379
+   34SOL    HW2  102   1.267   1.108   0.697  0.4688 -2.2108  1.0141
+   35SOL     OW  103   0.159   0.674   1.029 -0.1130 -0.3571  0.3405
+   35SOL    HW1  104   0.099   0.599   1.000  0.0819 -0.4002  0.0463
+   35SOL    HW2  105   0.174   0.669   1.128  1.0819 -1.5645  0.1158
+   36SOL     OW  106   1.539   0.232   0.864  0.0781  0.7841  0.4930
+   36SOL    HW1  107   1.515   0.136   0.852  2.7147  0.1927 -0.5728
+   36SOL    HW2  108   1.467   0.290   0.827  0.2742 -0.8550 -2.5990
+   37SOL     OW  109   0.606   1.535   1.647  0.0758  0.2332 -0.1110
+   37SOL    HW1  110   0.510   1.557   1.664  0.6304  1.6669  1.3799
+   37SOL    HW2  111   0.657   1.620   1.630  1.3036 -0.4010  0.3394
+   38SOL     OW  112   0.165   0.204   1.527  0.0347 -0.3295  0.3156
+   38SOL    HW1  113   0.106   0.271   1.483  1.5375  0.3820 -0.6523
+   38SOL    HW2  114   0.144   0.200   1.625 -1.4394  0.0703  0.0301
+   39SOL     OW  115   1.008   0.126   0.568  0.6644  0.1696 -0.0451
+   39SOL    HW1  116   0.948   0.175   0.631  0.7813 -0.3740  0.4884
+   39SOL    HW2  117   0.955   0.063   0.511  0.3475  1.7404 -1.5498
+   40SOL     OW  118   1.113   1.270   1.543 -0.4194 -0.2896  0.5231
+   40SOL    HW1  119   1.182   1.281   1.615 -0.5404 -1.0558  0.7643
+   40SOL    HW2  120   1.149   1.212   1.471 -0.6018 -0.1994  0.3587
+   41SOL     OW  121   1.840   0.850   1.757  0.0431  0.1977  0.1372
+   41SOL    HW1  122   1.771   0.921   1.742  0.7513  1.1278  1.1636
+   41SOL    HW2  123   1.931   0.891   1.751  0.5088 -0.9906 -1.0285
+   42SOL     OW  124   1.205   0.990   1.178 -0.1728 -0.4757 -0.4220
+   42SOL    HW1  125   1.136   0.927   1.143 -1.3646  1.0464 -0.8943
+   42SOL    HW2  126   1.268   1.014   1.104 -0.6916  0.1296 -0.6784
+   43SOL     OW  127   1.124   0.665   0.133  0.0444  0.2425 -0.2427
+   43SOL    HW1  128   1.071   0.641   0.052  0.5546 -2.0152  0.0491
+   43SOL    HW2  129   1.115   0.593   0.201  0.8906  1.3716  1.1006
+   44SOL     OW  130   0.534   0.703   0.186 -0.3697  0.0351  0.2020
+   44SOL    HW1  131   0.449   0.752   0.168 -1.0894 -1.5779 -0.9710
+   44SOL    HW2  132   0.592   0.705   0.104 -1.1989 -2.5506 -0.5152
+   45SOL     OW  133   1.027   1.549   0.892 -0.2448  0.4771  0.0513
+   45SOL    HW1  134   0.966   1.484   0.937  0.8955 -0.6599 -0.0088
+   45SOL    HW2  135   1.115   1.551   0.941  0.0395  1.3311 -0.4753
+   46SOL     OW  136   1.330   1.741   1.237 -0.1060  0.1093 -0.1405
+   46SOL    HW1  137   1.318   1.833   1.200 -0.4374  0.6652  1.3263
+   46SOL    HW2  138   1.299   1.738   1.332  0.8387 -1.2706  0.1484
+   47SOL     OW  139   0.996   0.759   1.530 -0.3155 -0.5500 -0.5680
+   47SOL    HW1  140   0.969   0.855   1.525  0.2069 -0.4145 -0.8532
+   47SOL    HW2  141   0.961   0.709   1.451  0.2965 -0.3632 -0.9638
+   48SOL     OW  142   1.023   1.828   0.220  0.2151  0.0835  0.1991
+   48SOL    HW1  143   0.984   1.912   0.258 -0.2304 -0.0974  0.1509
+   48SOL    HW2  144   1.081   1.851   0.142  0.1833  0.3573  0.2536
+   49SOL     OW  145   1.500   0.128   1.413 -0.3093 -0.0861  0.1930
+   49SOL    HW1  146   1.447   0.143   1.329 -0.0322  0.3610  0.0978
+   49SOL    HW2  147   1.510   0.030   1.429  0.7653 -0.1870 -1.0134
+   50SOL     OW  148   1.012   1.116   0.886  0.7753 -0.8202  0.4489
+   50SOL    HW1  149   0.995   1.052   0.961  0.1481  1.5354  2.3764
+   50SOL    HW2  150   0.969   1.204   0.906  1.6253  0.2495 -2.1372
+   51SOL     OW  151   0.711   0.119   0.415  0.2407 -0.4671  0.0931
+   51SOL    HW1  152   0.775   0.189   0.446 -0.6712 -0.5340  2.1805
+   51SOL    HW2  153   0.618   0.156   0.416  0.1871 -0.4348 -2.7114
+   52SOL     OW  154   1.410   1.445   0.230 -0.5602  0.3355 -0.2684
+   52SOL    HW1  155   1.357   1.525   0.259 -2.1262 -0.4853 -0.8229
+   52SOL    HW2  156   1.349   1.367   0.216  0.9497 -0.9746  0.2713
+   53SOL     OW  157   1.658   0.375   1.825 -0.1646  0.0455  0.0327
+   53SOL    HW1  158   1.623   0.372   1.732  0.4965 -2.2300 -0.1709
+   53SOL    HW2  159   1.754   0.404   1.823 -0.1873  0.1221  0.0282
+   54SOL     OW  160   0.690   0.449   0.985  0.2186  0.2107  0.1855
+   54SOL    HW1  161   0.720   0.542   0.965  0.5246 -0.0781 -0.7121
+   54SOL    HW2  162   0.590   0.447   0.993  0.2648  0.7387  0.8594
+   55SOL     OW  163   1.423   0.526   1.363  0.0616 -0.5011 -0.1182
+   55SOL    HW1  164   1.416   0.434   1.400 -0.1965 -0.3031  0.3342
+   55SOL    HW2  165   1.490   0.579   1.416 -0.1457 -0.2844 -0.0711
+   56SOL     OW  166   0.384   0.196   0.101 -0.0847  0.7171 -0.5853
+   56SOL    HW1  167   0.316   0.190   0.028  1.7092  0.5571 -2.2886
+   56SOL    HW2  168   0.441   0.114   0.100 -0.0678  0.6868  1.0556
+   57SOL     OW  169   0.044   0.315   0.548 -0.0789 -0.4915  0.0461
+   57SOL    HW1  170  -0.027   0.379   0.520  0.2164  0.2046  0.8419
+   57SOL    HW2  171   0.008   0.251   0.616 -0.1919 -0.7266 -0.2367
+   58SOL     OW  172   0.779   1.711   0.210 -0.0712 -0.4145 -0.1003
+   58SOL    HW1  173   0.862   1.767   0.205 -0.6986  0.4374 -1.5557
+   58SOL    HW2  174   0.740   1.717   0.302  1.1424 -0.3214  0.4113
+   59SOL     OW  175   0.710   0.747   0.411  0.0263 -0.0443 -0.0701
+   59SOL    HW1  176   0.648   0.716   0.339  1.0170  0.3268 -1.0725
+   59SOL    HW2  177   0.784   0.801   0.372  0.5837  0.1444  1.2173
+   60SOL     OW  178   1.362   0.718   1.859  0.0512  0.0974  0.3146
+   60SOL    HW1  179   1.353   0.708   1.760  0.0822  1.5445  0.1564
+   60SOL    HW2  180   1.275   0.695   1.903 -0.1547  0.0784 -0.1021
+   61SOL     OW  181   1.681   1.337   0.888 -0.6984 -0.1690  0.5982
+   61SOL    HW1  182   1.659   1.289   0.803 -1.5502  0.7735  0.2717
+   61SOL    HW2  183   1.695   1.271   0.961 -1.3850 -0.9362  0.0491
+   62SOL     OW  184   0.076   1.665   1.180 -0.1534 -0.0221  0.4940
+   62SOL    HW1  185   0.085   1.746   1.237 -2.4298  0.1633  0.6617
+   62SOL    HW2  186   0.163   1.616   1.176  1.0137  1.9544  1.0823
+   63SOL     OW  187   1.649   1.775   0.797 -0.2297 -0.0073 -0.0743
+   63SOL    HW1  188   1.735   1.787   0.847 -1.2734  1.1648  1.5156
+   63SOL    HW2  189   1.614   1.683   0.814 -0.1352  0.0857  0.6407
+   64SOL     OW  190   1.658   1.391   0.124 -0.1652 -0.1231 -0.3386
+   64SOL    HW1  191   1.671   1.293   0.108 -0.8391 -0.1786 -0.5437
+   64SOL    HW2  192   1.584   1.404   0.190  0.6808  0.2081  0.5634
+   65SOL     OW  193   1.435   1.320   1.282 -0.2568 -0.0557  0.1169
+   65SOL    HW1  194   1.351   1.310   1.229 -1.3323 -1.6654  2.0867
+   65SOL    HW2  195   1.514   1.297   1.224 -1.0803  1.9293 -1.8865
+   66SOL     OW  196   0.283   1.701   0.293 -0.0531  0.2280  0.7939
+   66SOL    HW1  197   0.214   1.771   0.310 -0.3229  0.3410 -0.6945
+   66SOL    HW2  198   0.254   1.615   0.334 -0.3259  0.6582  1.5210
+   67SOL     OW  199   0.166   0.613   1.305  0.1078  0.1929 -0.1303
+   67SOL    HW1  200   0.228   0.609   1.384  2.1596  1.2826 -1.6723
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+   68SOL    HW1  203   0.271   1.611   0.095  0.4331  0.8717 -0.1737
+   68SOL    HW2  204   0.275   1.646  -0.065 -1.2599  0.6531 -0.2807
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+   69SOL    HW1  206   1.709   0.360   1.478 -0.3752 -0.0330  0.7004
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+   70SOL    HW1  209   0.125   0.502   0.012 -0.1518  1.2981 -0.6389
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+   71SOL    HW1  212   0.337   0.450   1.466  0.3340 -1.0626  1.7191
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+   83SOL    HW1  248   1.152   1.247   1.145 -0.6708  0.5745 -0.2171
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+   85SOL    HW1  254   0.710   1.732   1.155  0.3197  0.6670 -0.2054
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+  139SOL     OW  415   1.607   0.675   1.485 -0.4315 -0.0395 -0.0505
+  139SOL    HW1  416   1.677   0.647   1.551 -2.1600 -0.0032  1.8483
+  139SOL    HW2  417   1.630   0.765   1.448  0.9410 -0.3816 -0.0414
+  140SOL     OW  418   0.432   1.377   0.576 -0.4117 -0.4769 -0.6019
+  140SOL    HW1  419   0.448   1.465   0.621 -2.0738  0.6572 -2.1457
+  140SOL    HW2  420   0.511   1.317   0.590  2.5263  2.6417 -2.7612
+  141SOL     OW  421   1.327   0.312   0.736 -0.4573  0.5546  0.2595
+  141SOL    HW1  422   1.314   0.384   0.668 -0.9107 -0.1831 -0.4385
+  141SOL    HW2  423   1.239   0.284   0.773 -0.4976 -1.3042 -1.2100
+  142SOL     OW  424   0.472   0.255   0.706  0.6104  0.3750 -0.2516
+  142SOL    HW1  425   0.474   0.342   0.657  2.3353 -0.0855 -1.0398
+  142SOL    HW2  426   0.377   0.224   0.716  0.0039  2.2053 -0.1948
+  143SOL     OW  427   1.226   0.699   1.254 -0.0098  0.2307 -0.1725
+  143SOL    HW1  428   1.285   0.627   1.291  0.0168 -1.7157 -3.7054
+  143SOL    HW2  429   1.274   0.786   1.258  1.0665 -0.4095  1.6589
+  144SOL     OW  430   0.414   0.479   1.107  0.1356 -0.6490 -0.3507
+  144SOL    HW1  431   0.352   0.541   1.059 -1.7929 -1.0353  1.5601
+  144SOL    HW2  432   0.403   0.491   1.206  1.5989 -2.2253  0.0252
+  145SOL     OW  433   0.055   0.687   0.612  0.2428  0.3960  0.0206
+  145SOL    HW1  434   0.142   0.679   0.660  0.4871  0.8693 -0.3427
+  145SOL    HW2  435   0.066   0.654   0.518 -0.3022 -0.7953  0.3598
+  146SOL     OW  436   0.232   0.157   0.698  0.0789 -0.2512 -0.2979
+  146SOL    HW1  437   0.148   0.205   0.723  0.8914  0.9061  0.2887
+  146SOL    HW2  438   0.216   0.058   0.698 -1.1901 -0.0517  0.1139
+  147SOL     OW  439   0.826   0.242   0.858  0.0209  0.4258  0.3611
+  147SOL    HW1  440   0.789   0.315   0.916 -0.4260  0.7088 -0.2792
+  147SOL    HW2  441   0.770   0.160   0.868  1.3286 -0.2962  2.1570
+  148SOL     OW  442   1.447   0.113   0.570  0.7297  0.4799 -0.4750
+  148SOL    HW1  443   1.421   0.193   0.625 -1.1928  1.5731 -2.8691
+  148SOL    HW2  444   1.371   0.049   0.566  0.8069  0.4634 -1.9158
+  149SOL     OW  445   0.762   0.670   0.856  0.0553  0.1908 -0.2549
+  149SOL    HW1  446   0.755   0.622   0.769  0.3995 -0.4990  0.0900
+  149SOL    HW2  447   0.792   0.764   0.840  2.0935 -0.5094 -0.7290
+  150SOL     OW  448   1.515   0.568   1.097  0.2566 -0.2347  0.2708
+  150SOL    HW1  449   1.476   0.554   1.188 -1.5763  1.1907 -0.2596
+  150SOL    HW2  450   1.572   0.489   1.072  2.3310  0.1694  3.3945
+  151SOL     OW  451   0.386   1.769   1.349  0.9111 -0.4393 -0.6567
+  151SOL    HW1  452   0.479   1.799   1.371  0.7292  1.2180 -2.0912
+  151SOL    HW2  453   0.338   1.841   1.300 -1.7446 -0.6240  1.5952
+  152SOL     OW  454   1.357   1.015   0.944 -0.5044  0.0738  0.0859
+  152SOL    HW1  455   1.340   0.928   0.898  1.7252 -0.3856  0.0550
+  152SOL    HW2  456   1.369   1.087   0.876 -0.0127 -0.0599  0.0284
+  153SOL     OW  457   0.970   0.591   1.274 -0.1798 -0.0119 -0.0700
+  153SOL    HW1  458   1.064   0.626   1.270  0.1231 -0.7537  0.3680
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+  154SOL     OW  460   1.459   0.634   0.387  0.0232 -0.1957  0.2702
+  154SOL    HW1  461   1.492   0.673   0.301 -1.4623  1.7363  0.5648
+  154SOL    HW2  462   1.424   0.542   0.370 -0.6124  0.3162 -1.2749
+  155SOL     OW  463   1.847   1.209   0.390 -0.1188  0.6356 -0.0498
+  155SOL    HW1  464   1.913   1.192   0.463 -1.5034  2.5749  1.6913
+  155SOL    HW2  465   1.816   1.121   0.353  1.2835 -0.3549  1.0481
+  156SOL     OW  466   1.417   1.135   1.849 -0.4570 -0.2541 -0.2188
+  156SOL    HW1  467   1.403   1.075   1.770 -0.9115 -0.5315  0.0729
+  156SOL    HW2  468   1.446   1.081   1.928 -3.0222 -0.4016  0.6536
+  157SOL     OW  469   1.819   0.585   1.654 -0.5261 -0.0492  0.1164
+  157SOL    HW1  470   1.841   0.682   1.658  0.1868 -0.2045 -0.0180
+  157SOL    HW2  471   1.867   0.537   1.727  3.3757 -1.1197 -3.0165
+  158SOL     OW  472   1.041   0.839   0.755 -0.2663 -0.5236 -0.6248
+  158SOL    HW1  473   0.948   0.871   0.740 -0.6083 -0.2184  1.9258
+  158SOL    HW2  474   1.106   0.912   0.735 -0.7851  0.3290  0.7602
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+  159SOL    HW1  476   0.640   0.459   1.833 -0.1336 -0.3583 -0.2641
+  159SOL    HW2  477   0.747   0.413   1.719  0.8915 -3.3444  1.8329
+  160SOL     OW  478   0.594   1.126   1.634 -0.5439 -0.8026  0.2643
+  160SOL    HW1  479   0.563   1.189   1.705 -2.8055 -2.0752  0.4263
+  160SOL    HW2  480   0.660   1.062   1.672  0.0817  0.0456  0.6253
+  161SOL     OW  481   1.680   0.945   1.392 -0.2945  0.5951  0.3670
+  161SOL    HW1  482   1.696   1.030   1.442 -0.6073  0.1935  1.1708
+  161SOL    HW2  483   1.604   0.958   1.328  1.4400  1.6982 -1.4804
+  162SOL     OW  484   0.716   0.985   0.013 -0.1833 -0.2953  0.2516
+  162SOL    HW1  485   0.809   1.014  -0.009 -1.0074  1.8412 -0.5043
+  162SOL    HW2  486   0.684   1.036   0.093 -0.6658 -1.1215  0.5856
+  163SOL     OW  487   0.210   1.441   0.395 -0.0705 -0.1071 -0.2381
+  163SOL    HW1  488   0.284   1.423   0.460 -0.3965 -2.1230 -0.4102
+  163SOL    HW2  489   0.123   1.446   0.443 -0.0103  0.8405 -0.2193
+  164SOL     OW  490   0.809   1.023   1.343 -0.0276 -0.4692 -0.7087
+  164SOL    HW1  491   0.820   0.996   1.439  1.0828 -2.1635 -1.2829
+  164SOL    HW2  492   0.759   0.951   1.294  0.9741 -0.4442 -1.7936
+  165SOL     OW  493   1.401   1.470   0.695 -0.2650 -0.1147 -0.2591
+  165SOL    HW1  494   1.448   1.512   0.773  0.1362 -1.3127  0.1498
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+  166SOL     OW  496   1.689   0.901   0.642  0.6285 -0.6176  0.3168
+  166SOL    HW1  497   1.595   0.867   0.646 -0.0387  1.2285  1.2251
+  166SOL    HW2  498   1.750   0.837   0.688 -0.2796 -1.5063  0.3089
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+  167SOL    HW1  500   0.567   0.118   1.083  0.9225  1.0149  0.1985
+  167SOL    HW2  501   0.619   0.067   1.228  0.5776  1.1660  0.3761
+  168SOL     OW  502   1.284   0.547   0.943 -0.1774 -0.2154 -0.0182
+  168SOL    HW1  503   1.228   0.494   1.007 -1.2285  1.6389  0.6648
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+  169SOL    HW1  506   0.814   0.426   0.572  1.0997  0.0252  1.4337
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+  170SOL     OW  508   1.831   1.624   0.059  0.3766  0.4513 -0.0063
+  170SOL    HW1  509   1.926   1.599   0.041 -0.2526 -1.2869 -1.0429
+  170SOL    HW2  510   1.784   1.548   0.104 -0.9708  0.6468 -1.0362
+  171SOL     OW  511   1.114   0.420   0.512 -0.4071  0.1354  0.1636
+  171SOL    HW1  512   1.031   0.379   0.550 -0.5249 -1.0053 -1.3043
+  171SOL    HW2  513   1.139   0.500   0.566 -2.4272  0.4440  0.6733
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+  172SOL    HW1  515   1.638   0.221   0.069  0.1622 -0.0386 -0.1486
+  172SOL    HW2  516   1.618   0.165   0.221 -0.3003  0.0203 -0.1855
+  173SOL     OW  517   1.273   0.744   1.581  0.0598  0.1595 -0.3661
+  173SOL    HW1  518   1.290   0.674   1.512  0.9810 -0.6546  0.6832
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+  174SOL     OW  520   0.842   1.471   0.029  0.6270 -0.6247  0.3077
+  174SOL    HW1  521   0.782   1.527   0.086 -0.7781 -1.4610 -0.3123
+  174SOL    HW2  522   0.915   1.528  -0.008 -1.5061  1.1345 -1.3475
+  175SOL     OW  523   1.297   0.201   0.171  0.0431 -0.4815 -0.0293
+  175SOL    HW1  524   1.295   0.241   0.080 -1.5348 -0.8111 -0.1583
+  175SOL    HW2  525   1.237   0.121   0.174 -0.7866  0.1764  1.5844
+  176SOL     OW  526   1.792   1.794   0.560 -0.1490  0.3160 -0.0376
+  176SOL    HW1  527   1.752   1.801   0.651  0.1077 -0.5009  0.1463
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+  177SOL     OW  529   0.801   1.384   1.478 -0.5577  0.3550 -0.3805
+  177SOL    HW1  530   0.727   1.443   1.509  0.3489  1.3029  0.0091
+  177SOL    HW2  531   0.873   1.381   1.548 -0.6467 -1.3305 -0.3211
+  178SOL     OW  532   0.703   0.578   0.619  0.2456 -0.5121 -0.0258
+  178SOL    HW1  533   0.706   0.644   0.544  0.1046  0.1791  0.5645
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+  179SOL     OW  535   1.069   1.528   1.490 -0.4791  0.3219  0.1074
+  179SOL    HW1  536   1.089   1.431   1.506  1.6026  0.3421 -2.1362
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+  180SOL    HW2  540   0.235   1.499   0.857  0.6896 -1.4571 -1.3748
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+  181SOL    HW1  542   1.432  -0.071   0.940  0.0645 -0.5854  0.5377
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+  209SOL    HW1  626   1.571   1.024   1.655 -0.4077 -0.2767  0.7076
+  209SOL    HW2  627   1.711   1.105   1.632 -0.9022  0.3384 -0.1894
+  210SOL     OW  628   1.819   0.231   0.807 -0.1924  0.5243 -0.1692
+  210SOL    HW1  629   1.852   0.144   0.844  1.0633  0.7808 -0.6607
+  210SOL    HW2  630   1.720   0.239   0.823  0.0839  0.0674  2.0047
+  211SOL     OW  631   0.979   1.242   0.144 -0.2018  0.2018 -0.0354
+  211SOL    HW1  632   0.938   1.316   0.090 -0.6232 -0.6929 -0.9633
+  211SOL    HW2  633   0.946   1.247   0.238 -0.1197  1.2714 -0.0561
+  212SOL     OW  634   0.778   0.948   0.748  0.5845  0.0149 -0.7815
+  212SOL    HW1  635   0.818   1.006   0.676 -0.1841  1.1423 -0.3163
+  212SOL    HW2  636   0.695   0.991   0.783  1.4375 -0.0808  1.4255
+  213SOL     OW  637   1.814   1.673   1.613 -0.0991  0.5855  0.0909
+  213SOL    HW1  638   1.826   1.683   1.712  0.1001 -0.7483  0.2122
+  213SOL    HW2  639   1.873   1.599   1.580 -0.2204  0.9765 -1.0148
+  214SOL     OW  640   0.068   1.175   1.260  0.2612  0.5460  0.5693
+  214SOL    HW1  641   0.147   1.235   1.273  0.1725  0.8319 -0.1693
+  214SOL    HW2  642   0.100   1.081   1.245  0.4518  0.6382  0.3995
+  215SOL     OW  643   1.089   0.245   0.891 -0.1119  0.5785  0.4751
+  215SOL    HW1  644   0.994   0.267   0.866 -0.3021 -0.0338  0.6459
+  215SOL    HW2  645   1.099   0.146   0.898  0.6144  0.6299  0.1871
+  216SOL     OW  646   1.135   1.550   0.658  0.1441  0.6409 -0.1721
+  216SOL    HW1  647   1.078   1.522   0.736  0.3615  1.9482  0.4795
+  216SOL    HW2  648   1.131   1.480   0.587  0.5499 -0.9515  1.3195
+   1.86060   1.86060   1.86060
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/water.top b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/water.top
new file mode 100644
index 00000000..132cf50f
--- /dev/null
+++ b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/water.top
@@ -0,0 +1,16 @@
+;
+;
+;     Topology file for spce water
+;
+;
+;
+#include "oplsaa.ff/forcefield.itp"
+
+#include "oplsaa.ff/spce.itp"
+
+[ system ]
+spce water
+
+[ molecules ]
+SOL 216
+
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/water.tpr b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/water.tpr
new file mode 100644
index 00000000..9557f76b
Binary files /dev/null and b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/water.tpr differ
diff --git a/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/water.trr b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/water.trr
new file mode 100644
index 00000000..979cf4cd
Binary files /dev/null and b/tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/water.trr differ
diff --git a/tests/test_gromacsparser.py b/tests/test_gromacsparser.py
index ea4f8400..5ef31e30 100644
--- a/tests/test_gromacsparser.py
+++ b/tests/test_gromacsparser.py
@@ -27,44 +27,61 @@ def approx(value, abs=0, rel=1e-6):
     return pytest.approx(value, abs=abs, rel=rel)
 
 
-@pytest.fixture(scope='module')
+@pytest.fixture(scope="module")
 def parser():
     return GromacsParser()
 
 
 def test_md_verbose(parser):
     archive = EntryArchive()
-    parser.parse('tests/data/gromacs/fe_test/md.log', archive, None)
+    parser.parse("tests/data/gromacs/fe_test/md.log", archive, None)
 
     sec_run = archive.run[0]
-    assert sec_run.program.version == '5.1.4'
+    assert sec_run.program.version == "5.1.4"
     sec_control = sec_run.x_gromacs_section_control_parameters
-    assert sec_control.x_gromacs_inout_control_coulombtype == 'PME'
+    assert sec_control.x_gromacs_inout_control_coulombtype == "PME"
     assert np.shape(sec_control.x_gromacs_inout_control_deform) == (3, 3)
 
     sec_workflow = archive.workflow2
-    assert sec_workflow.m_def.name == 'MolecularDynamics'
+    assert sec_workflow.m_def.name == "MolecularDynamics"
     sec_method = sec_workflow.method
-    assert sec_method.thermodynamic_ensemble == 'NPT'
-    assert sec_method.integrator_type == 'leap_frog'
+    assert sec_method.thermodynamic_ensemble == "NPT"
+    assert sec_method.integrator_type == "leap_frog"
     assert sec_method.integration_timestep.magnitude == 5e-16
-    assert sec_method.integration_timestep.units == 'second'
+    assert sec_method.integration_timestep.units == "second"
     assert sec_method.n_steps == 20
     assert sec_method.coordinate_save_frequency == 20
     assert sec_method.thermodynamics_save_frequency == 5
-    assert sec_method.thermostat_parameters[0].thermostat_type == 'berendsen'
+    assert sec_method.thermostat_parameters[0].thermostat_type == "berendsen"
     assert sec_method.thermostat_parameters[0].reference_temperature.magnitude == 298.0
-    assert sec_method.thermostat_parameters[0].reference_temperature.units == 'kelvin'
+    assert sec_method.thermostat_parameters[0].reference_temperature.units == "kelvin"
     assert sec_method.thermostat_parameters[0].coupling_constant.magnitude == 5e-13
-    assert sec_method.thermostat_parameters[0].coupling_constant.units == 'second'
-    assert sec_method.barostat_parameters[0].barostat_type == 'berendsen'
-    assert sec_method.barostat_parameters[0].coupling_type == 'isotropic'
-    assert np.all(sec_method.barostat_parameters[0].reference_pressure.magnitude == [[100000., 0., 0.], [0., 100000., 0.], [0., 0., 100000.]])
-    assert sec_method.barostat_parameters[0].reference_pressure.units == 'pascal'
-    assert np.all(sec_method.barostat_parameters[0].coupling_constant.magnitude == [[1.e-12, 1.e-12, 1.e-12], [1.e-12, 1.e-12, 1.e-12], [1.e-12, 1.e-12, 1.e-12]])
-    assert sec_method.barostat_parameters[0].coupling_constant.units == 'second'
-    assert np.all(sec_method.barostat_parameters[0].compressibility.magnitude == [[4.6e-10, 0.0e+00, 0.0e+00], [0.0e+00, 4.6e-10, 0.0e+00], [0.0e+00, 0.0e+00, 4.6e-10]])
-    assert sec_method.barostat_parameters[0].compressibility.units == '1 / pascal'
+    assert sec_method.thermostat_parameters[0].coupling_constant.units == "second"
+    assert sec_method.barostat_parameters[0].barostat_type == "berendsen"
+    assert sec_method.barostat_parameters[0].coupling_type == "isotropic"
+    assert np.all(
+        sec_method.barostat_parameters[0].reference_pressure.magnitude
+        == [[100000.0, 0.0, 0.0], [0.0, 100000.0, 0.0], [0.0, 0.0, 100000.0]]
+    )
+    assert sec_method.barostat_parameters[0].reference_pressure.units == "pascal"
+    assert np.all(
+        sec_method.barostat_parameters[0].coupling_constant.magnitude
+        == [
+            [1.0e-12, 1.0e-12, 1.0e-12],
+            [1.0e-12, 1.0e-12, 1.0e-12],
+            [1.0e-12, 1.0e-12, 1.0e-12],
+        ]
+    )
+    assert sec_method.barostat_parameters[0].coupling_constant.units == "second"
+    assert np.all(
+        sec_method.barostat_parameters[0].compressibility.magnitude
+        == [
+            [4.6e-10, 0.0e00, 0.0e00],
+            [0.0e00, 4.6e-10, 0.0e00],
+            [0.0e00, 0.0e00, 4.6e-10],
+        ]
+    )
+    assert sec_method.barostat_parameters[0].compressibility.units == "1 / pascal"
 
     sec_sccs = sec_run.calculation
     assert len(sec_sccs) == 5
@@ -73,25 +90,47 @@ def test_md_verbose(parser):
     assert sec_sccs[3].temperature.magnitude == approx(291.80401611328125)
     assert sec_sccs[2].volume.magnitude == approx(1.505580043792725e-26)
     assert sec_sccs[2].density.magnitude == approx(1007.9478759765625)
-    assert sec_sccs[2].enthalpy.magnitude == approx(-1.184108268425108e+31)
+    assert sec_sccs[2].enthalpy.magnitude == approx(-1.184108268425108e31)
     assert sec_sccs[2].virial_tensor[2][2].magnitude == approx(1.1367756347656254e-19)
     assert len(sec_sccs[1].x_gromacs_thermodynamics_contributions) == 5
-    assert sec_sccs[1].x_gromacs_thermodynamics_contributions[2].kind == '#Surf*SurfTen'
-    assert sec_sccs[1].x_gromacs_thermodynamics_contributions[2].value == approx(2453.242431640625)
+    assert sec_sccs[1].x_gromacs_thermodynamics_contributions[2].kind == "#Surf*SurfTen"
+    assert sec_sccs[1].x_gromacs_thermodynamics_contributions[2].value == approx(
+        2453.242431640625
+    )
     assert len(sec_sccs[4].energy.x_gromacs_energy_contributions) == 12
-    assert sec_sccs[-2].energy.x_gromacs_energy_contributions[1].kind == 'G96Angle'
-    assert sec_sccs[-2].energy.x_gromacs_energy_contributions[1].value.magnitude == approx(9.90594089232063e+27)
-    assert sec_sccs[0].energy.total.value.magnitude == approx(-1.1863129365544755e+31)
-    assert sec_sccs[0].energy.electrostatic.value.magnitude == approx(-1.6677869795296e+31)
-    assert sec_sccs[0].energy.electrostatic.short_range.magnitude == approx(-1.5069901728906464e+31)
-    assert sec_sccs[0].energy.electrostatic.long_range.magnitude == approx(-1.6079680663895344e+30)
-    assert sec_sccs[-1].energy.van_der_waals.value.magnitude == approx(2.5995702480888255e+30)
-    assert sec_sccs[-1].energy.van_der_waals.short_range.magnitude == approx(2.675488981642447e+30)
-    assert sec_sccs[-1].energy.van_der_waals.long_range.magnitude == approx(-4.4191382265877185e+28)
-    assert sec_sccs[-1].energy.van_der_waals.correction.magnitude == approx(-3.172735128774431e+28)
-    assert sec_sccs[0].energy.pressure_volume_work.value.magnitude == approx(5.46058641332406e+26)
-
-    assert sec_sccs[0].forces.total.value[5][2].magnitude == approx(-7.932968909721231e-10)
+    assert sec_sccs[-2].energy.x_gromacs_energy_contributions[1].kind == "G96Angle"
+    assert sec_sccs[-2].energy.x_gromacs_energy_contributions[
+        1
+    ].value.magnitude == approx(9.90594089232063e27)
+    assert sec_sccs[0].energy.total.value.magnitude == approx(-1.1863129365544755e31)
+    assert sec_sccs[0].energy.electrostatic.value.magnitude == approx(
+        -1.6677869795296e31
+    )
+    assert sec_sccs[0].energy.electrostatic.short_range.magnitude == approx(
+        -1.5069901728906464e31
+    )
+    assert sec_sccs[0].energy.electrostatic.long_range.magnitude == approx(
+        -1.6079680663895344e30
+    )
+    assert sec_sccs[-1].energy.van_der_waals.value.magnitude == approx(
+        2.5995702480888255e30
+    )
+    assert sec_sccs[-1].energy.van_der_waals.short_range.magnitude == approx(
+        2.675488981642447e30
+    )
+    assert sec_sccs[-1].energy.van_der_waals.long_range.magnitude == approx(
+        -4.4191382265877185e28
+    )
+    assert sec_sccs[-1].energy.van_der_waals.correction.magnitude == approx(
+        -3.172735128774431e28
+    )
+    assert sec_sccs[0].energy.pressure_volume_work.value.magnitude == approx(
+        5.46058641332406e26
+    )
+
+    assert sec_sccs[0].forces.total.value[5][2].magnitude == approx(
+        -7.932968909721231e-10
+    )
 
     sec_systems = sec_run.system
     assert len(sec_systems) == 2
@@ -104,32 +143,56 @@ def test_md_verbose(parser):
     sec_method = sec_run.method
     assert len(sec_method) == 1
     assert len(sec_method[0].force_field.model[0].contributions) == 8
-    assert sec_method[0].force_field.model[0].contributions[6].type == 'bond'
+    assert sec_method[0].force_field.model[0].contributions[6].type == "bond"
     assert sec_method[0].force_field.model[0].contributions[6].n_interactions == 1017
     assert sec_method[0].force_field.model[0].contributions[6].n_atoms == 2
-    assert sec_method[0].force_field.model[0].contributions[6].atom_labels[10][0] == 'C'
-    assert sec_method[0].force_field.model[0].contributions[6].atom_indices[100][1] == 141
-    assert sec_method[0].force_field.model[0].contributions[6].parameters[858] == approx(0.9999996193044006)
+    assert sec_method[0].force_field.model[0].contributions[6].atom_labels[10][0] == "C"
+    assert (
+        sec_method[0].force_field.model[0].contributions[6].atom_indices[100][1] == 141
+    )
+    assert sec_method[0].force_field.model[0].contributions[6].parameters[
+        858
+    ] == approx(0.9999996193044006)
     assert sec_method[0].force_field.force_calculations.vdw_cutoff.magnitude == 1.2e-09
-    assert sec_method[0].force_field.force_calculations.vdw_cutoff.units == 'meter'
-    assert sec_method[0].force_field.force_calculations.coulomb_type == 'particle_mesh_ewald'
+    assert sec_method[0].force_field.force_calculations.vdw_cutoff.units == "meter"
+    assert (
+        sec_method[0].force_field.force_calculations.coulomb_type
+        == "particle_mesh_ewald"
+    )
     assert sec_method[0].force_field.force_calculations.coulomb_cutoff.magnitude == 0.9
-    assert sec_method[0].force_field.force_calculations.coulomb_cutoff.units == 'meter'
-    assert sec_method[0].force_field.force_calculations.neighbor_searching.neighbor_update_frequency == 5
-    assert sec_method[0].force_field.force_calculations.neighbor_searching.neighbor_update_cutoff.magnitude == 9.000000000000001e-10
-    assert sec_method[0].force_field.force_calculations.neighbor_searching.neighbor_update_cutoff.units == 'meter'
+    assert sec_method[0].force_field.force_calculations.coulomb_cutoff.units == "meter"
+    assert (
+        sec_method[
+            0
+        ].force_field.force_calculations.neighbor_searching.neighbor_update_frequency
+        == 5
+    )
+    assert (
+        sec_method[
+            0
+        ].force_field.force_calculations.neighbor_searching.neighbor_update_cutoff.magnitude
+        == 9.000000000000001e-10
+    )
+    assert (
+        sec_method[
+            0
+        ].force_field.force_calculations.neighbor_searching.neighbor_update_cutoff.units
+        == "meter"
+    )
 
 
 def test_md_edr(parser):
     archive = EntryArchive()
-    parser.parse('tests/data/gromacs/fe_test/mdrun.out', archive, None)
+    parser.parse("tests/data/gromacs/fe_test/mdrun.out", archive, None)
 
     assert len(archive.run[0].calculation) == 5
 
 
 def test_md_atomsgroup(parser):
     archive = EntryArchive()
-    parser.parse('tests/data/gromacs/polymer_melt/step4.0_minimization.log', archive, None)
+    parser.parse(
+        "tests/data/gromacs/polymer_melt/step4.0_minimization.log", archive, None
+    )
 
     sec_run = archive.run[0]
     sec_systems = sec_run.system
@@ -137,55 +200,247 @@ def test_md_atomsgroup(parser):
     assert len(sec_systems[0].atoms_group) == 1
     assert len(sec_systems[0].atoms_group[0].atoms_group) == 100
 
-    assert sec_systems[0].atoms_group[0].label == 'group_S1P1'
-    assert sec_systems[0].atoms_group[0].type == 'molecule_group'
+    assert sec_systems[0].atoms_group[0].label == "group_S1P1"
+    assert sec_systems[0].atoms_group[0].type == "molecule_group"
     assert sec_systems[0].atoms_group[0].index == 0
-    assert sec_systems[0].atoms_group[0].composition_formula == 'S1P1(100)'
+    assert sec_systems[0].atoms_group[0].composition_formula == "S1P1(100)"
     assert sec_systems[0].atoms_group[0].n_atoms == 7200
     assert sec_systems[0].atoms_group[0].atom_indices[5] == 5
     assert sec_systems[0].atoms_group[0].is_molecule is False
 
-    assert sec_systems[0].atoms_group[0].atoms_group[52].label == 'S1P1'
-    assert sec_systems[0].atoms_group[0].atoms_group[52].type == 'molecule'
+    assert sec_systems[0].atoms_group[0].atoms_group[52].label == "S1P1"
+    assert sec_systems[0].atoms_group[0].atoms_group[52].type == "molecule"
     assert sec_systems[0].atoms_group[0].atoms_group[52].index == 52
-    assert sec_systems[0].atoms_group[0].atoms_group[52].composition_formula == 'ETHOX(10)'
+    assert (
+        sec_systems[0].atoms_group[0].atoms_group[52].composition_formula == "ETHOX(10)"
+    )
     assert sec_systems[0].atoms_group[0].atoms_group[52].n_atoms == 72
     assert sec_systems[0].atoms_group[0].atoms_group[52].atom_indices[8] == 3752
     assert sec_systems[0].atoms_group[0].atoms_group[52].is_molecule is True
 
-    assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].label == 'group_ETHOX'
-    assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].type == 'monomer_group'
+    assert (
+        sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].label
+        == "group_ETHOX"
+    )
+    assert (
+        sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].type
+        == "monomer_group"
+    )
     assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].index == 0
-    assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].composition_formula == 'ETHOX(10)'
+    assert (
+        sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].composition_formula
+        == "ETHOX(10)"
+    )
     assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].n_atoms == 72
-    assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].atom_indices[5] == 5477
-    assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].is_molecule is False
+    assert (
+        sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].atom_indices[5]
+        == 5477
+    )
+    assert (
+        sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].is_molecule
+        is False
+    )
 
-    assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].atoms_group[7].label == 'ETHOX'
-    assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].atoms_group[7].type == 'monomer'
-    assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].atoms_group[7].index == 7
-    assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].atoms_group[7].composition_formula == 'C(2)H(4)O(1)'
-    assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].atoms_group[7].n_atoms == 7
-    assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].atoms_group[7].atom_indices[5] == 5527
-    assert sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].atoms_group[7].is_molecule is False
+    assert (
+        sec_systems[0]
+        .atoms_group[0]
+        .atoms_group[76]
+        .atoms_group[0]
+        .atoms_group[7]
+        .label
+        == "ETHOX"
+    )
+    assert (
+        sec_systems[0].atoms_group[0].atoms_group[76].atoms_group[0].atoms_group[7].type
+        == "monomer"
+    )
+    assert (
+        sec_systems[0]
+        .atoms_group[0]
+        .atoms_group[76]
+        .atoms_group[0]
+        .atoms_group[7]
+        .index
+        == 7
+    )
+    assert (
+        sec_systems[0]
+        .atoms_group[0]
+        .atoms_group[76]
+        .atoms_group[0]
+        .atoms_group[7]
+        .composition_formula
+        == "C(2)H(4)O(1)"
+    )
+    assert (
+        sec_systems[0]
+        .atoms_group[0]
+        .atoms_group[76]
+        .atoms_group[0]
+        .atoms_group[7]
+        .n_atoms
+        == 7
+    )
+    assert (
+        sec_systems[0]
+        .atoms_group[0]
+        .atoms_group[76]
+        .atoms_group[0]
+        .atoms_group[7]
+        .atom_indices[5]
+        == 5527
+    )
+    assert (
+        sec_systems[0]
+        .atoms_group[0]
+        .atoms_group[76]
+        .atoms_group[0]
+        .atoms_group[7]
+        .is_molecule
+        is False
+    )
 
 
 def test_geometry_optimization(parser):
     archive = EntryArchive()
-    parser.parse('tests/data/gromacs/polymer_melt/step4.0_minimization.log', archive, None)
+    parser.parse(
+        "tests/data/gromacs/polymer_melt/step4.0_minimization.log", archive, None
+    )
 
     sec_workflow = archive.workflow2
 
-    assert sec_workflow.method.type == 'atomic'
-    assert sec_workflow.method.method == 'steepest_descent'
-    assert sec_workflow.method.convergence_tolerance_force_maximum.magnitude == approx(6.02214076e+38)
-    assert sec_workflow.method.convergence_tolerance_force_maximum.units == 'newton'
-    assert sec_workflow.results.final_force_maximum.magnitude == approx(1.303670442204273e+38)
-    assert sec_workflow.results.final_force_maximum.units == 'newton'
+    assert sec_workflow.method.type == "atomic"
+    assert sec_workflow.method.method == "steepest_descent"
+    assert sec_workflow.method.convergence_tolerance_force_maximum.magnitude == approx(
+        6.02214076e38
+    )
+    assert sec_workflow.method.convergence_tolerance_force_maximum.units == "newton"
+    assert sec_workflow.results.final_force_maximum.magnitude == approx(
+        1.303670442204273e38
+    )
+    assert sec_workflow.results.final_force_maximum.units == "newton"
     assert sec_workflow.results.optimization_steps == 12
     assert sec_workflow.method.optimization_steps_maximum == 5000
     assert len(sec_workflow.results.energies) == 11
-    assert sec_workflow.results.energies[2].magnitude == approx(2.9900472759121395e+31)
-    assert sec_workflow.results.energies[2].units == 'joule'
+    assert sec_workflow.results.energies[2].magnitude == approx(2.9900472759121395e31)
+    assert sec_workflow.results.energies[2].units == "joule"
     assert len(sec_workflow.results.steps) == 11
     assert sec_workflow.results.steps[4] == 5000
+
+
+def test_integrator_sd(parser):
+    archive = EntryArchive()
+    parser.parse(
+        "tests/data/gromacs/water_AA_ENUM_tests/integrator-sd/md.log", archive, None
+    )
+
+    sec_run = archive.run[0]
+    # assert sec_run.program.version == "2018.6"
+
+    sec_workflow = archive.workflow2
+    assert sec_workflow.m_def.name == "MolecularDynamics"
+    sec_method = sec_workflow.method
+    assert sec_method.thermodynamic_ensemble == "NVT"
+    assert sec_method.integrator_type == "langevin_goga"
+    assert sec_method.thermostat_parameters[0].thermostat_type == "langevin_goga"
+    assert sec_method.thermostat_parameters[0].reference_temperature.magnitude == 298.0
+    assert sec_method.thermostat_parameters[0].coupling_constant.magnitude == 5e-13
+
+
+def test_integrator_mdvv(parser):
+    archive = EntryArchive()
+    parser.parse(
+        "tests/data/gromacs/water_AA_ENUM_tests/integrator-mdvv/md.log", archive, None
+    )
+
+    sec_run = archive.run[0]
+    # assert sec_run.program.version == "2018.6"
+
+    sec_workflow = archive.workflow2
+    assert sec_workflow.m_def.name == "MolecularDynamics"
+    sec_method = sec_workflow.method
+    assert sec_method.thermodynamic_ensemble == "NVE"
+    assert sec_method.integrator_type == "velocity_verlet"
+
+
+def test_integrator_bd(parser):
+    archive = EntryArchive()
+    parser.parse(
+        "tests/data/gromacs/water_AA_ENUM_tests/integrator-bd/md.log", archive, None
+    )
+
+    sec_run = archive.run[0]
+    # assert sec_run.program.version == "2018.6"
+
+    sec_workflow = archive.workflow2
+    assert sec_workflow.m_def.name == "MolecularDynamics"
+    sec_method = sec_workflow.method
+    assert sec_method.thermodynamic_ensemble == "NVE"
+    assert sec_method.integrator_type == "brownian"
+
+
+# TODO test for andersen thermostat? It's not clear how to run this at the moment or if it is deprecated in newer versions of Gromacs.
+
+
+def test_integrator_md_thermostat_vrescale(parser):
+    archive = EntryArchive()
+    parser.parse(
+        "tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-vrescale/md.log",
+        archive,
+        None,
+    )
+
+    sec_run = archive.run[0]
+    assert sec_run.program.version == "2018.6"
+
+    sec_workflow = archive.workflow2
+    assert sec_workflow.m_def.name == "MolecularDynamics"
+    sec_method = sec_workflow.method
+    assert sec_method.thermodynamic_ensemble == "NVT"
+    assert sec_method.integrator_type == "leap_frog"
+    assert sec_method.thermostat_parameters[0].thermostat_type == "velocity_rescaling"
+    assert sec_method.thermostat_parameters[0].reference_temperature.magnitude == 298.0
+    assert sec_method.thermostat_parameters[0].coupling_constant.magnitude == 5e-13
+
+
+def test_integrator_md_thermostat_nosehoover_barostat_parrinellorahman(parser):
+    archive = EntryArchive()
+    parser.parse(
+        "tests/data/gromacs/water_AA_ENUM_tests/integrator-md/thermostat-nosehoover_barostat-parrinellorahman/md.log",
+        archive,
+        None,
+    )
+
+    sec_run = archive.run[0]
+    assert sec_run.program.version == "2018.6"
+
+    sec_workflow = archive.workflow2
+    assert sec_workflow.m_def.name == "MolecularDynamics"
+    sec_method = sec_workflow.method
+    assert sec_method.thermodynamic_ensemble == "NPT"
+    assert sec_method.integrator_type == "leap_frog"
+    assert sec_method.thermostat_parameters[0].thermostat_type == "nose_hoover"
+    assert sec_method.thermostat_parameters[0].reference_temperature.magnitude == 298.0
+    assert sec_method.thermostat_parameters[0].coupling_constant.magnitude == 5e-13
+    assert sec_method.barostat_parameters[0].barostat_type == "parrinello_rahman"
+    assert sec_method.barostat_parameters[0].coupling_type == "isotropic"
+    assert np.all(
+        sec_method.barostat_parameters[0].reference_pressure.magnitude
+        == [[100000.0, 0.0, 0.0], [0.0, 100000.0, 0.0], [0.0, 0.0, 100000.0]]
+    )
+    assert np.all(
+        sec_method.barostat_parameters[0].coupling_constant.magnitude
+        == [
+            [5.0e-12, 5.0e-12, 5.0e-12],
+            [5.0e-12, 5.0e-12, 5.0e-12],
+            [5.0e-12, 5.0e-12, 5.0e-12],
+        ]
+    )
+    assert np.all(
+        sec_method.barostat_parameters[0].compressibility.magnitude
+        == [
+            [7.4e-10, 0.0e00, 0.0e00],
+            [0.0e00, 7.4e-10, 0.0e00],
+            [0.0e00, 0.0e00, 7.4e-10],
+        ]
+    )