Repository: Becksteinlab/MDPOW (language: python)

Issue:
add toluene as solvent
For SAMPL9, we want to evaluate solvation free energies in [toluene](https://pubchem.ncbi.nlm.nih.gov/compound/1140).

![Toluene_300](https://user-images.githubusercontent.com/237980/204353673-4291f2e1-df09-4f90-aadb-0ca6ae3c266b.png)

- [x] add force field files AMBER GAFF
- [ ] add force field files CGENFF
- [x] add force field files OPLS-AA (mol2ff)
- [ ] integrate in the solvent selections 
- [ ] add basic tests

In general, follow what we did for cyclohexane.


Discussion / hints:

Fix patch:
diff --git a/mdpow/forcefields.py b/mdpow/forcefields.py
index c2a2b94b..7ad9ebe3 100644
--- a/mdpow/forcefields.py
+++ b/mdpow/forcefields.py
@@ -185,6 +185,8 @@ def get_water_model(watermodel=DEFAULT_WATER_MODEL):
         identifier="wetoctanol", itp="1octwet.itp", coordinates="1octwet_charmm.gro"),
     'cyclohexane': GromacsSolventModel(
         identifier="cyclohexane", itp="1cyclo.itp", coordinates="1cyclo_charmm.gro"),
+    'toluene': GromacsSolventModel(
+        identifier="toluene", itp="1tol.itp", coordinates="1tol_charmm.gro"),
     }
 
 AMBER_SOLVENT_MODELS = {
diff --git a/mdpow/run.py b/mdpow/run.py
index 130c891c..08ea49e8 100644
--- a/mdpow/run.py
+++ b/mdpow/run.py
@@ -285,7 +285,7 @@ def fep_simulation(cfg, solvent, **kwargs):
         'water': fep.Ghyd,
         'octanol': fep.Goct,
         'wetoctanol': fep.Gwoct,
-        'cyclohexane':fep.Gcyclo,
+        'cyclohexane': fep.Gcyclo,
         'toluene': fep.Gtol,
         }
     try:
diff --git a/mdpow/top/1tol_charmm.gro b/mdpow/top/1tol_charmm.gro
new file mode 100644
index 00000000..246e5cf8
--- /dev/null
+++ b/mdpow/top/1tol_charmm.gro
@@ -0,0 +1,7683 @@
+Toluene Pure Solvent CGenFF NPT 50 ns
+ 7680
+    1SOL     C1    1   2.416   0.960   3.672 -0.0452 -0.1704 -0.2790
+    1SOL     C2    2   2.317   1.044   3.587 -0.0615 -1.1121 -0.0414
+    1SOL     C3    3   2.276   1.172   3.633  0.4062 -0.0619  0.1530
+    1SOL     C4    4   2.188   1.253   3.562 -0.1959 -0.0985  0.1655
+    1SOL     C5    5   2.147   1.214   3.434  0.9423 -0.9294 -0.3950
+    1SOL     C6    6   2.193   1.099   3.378 -0.1404 -0.4670 -0.4972
+    1SOL     C7    7   2.279   1.016   3.453  0.3171 -0.0099 -0.1660
+    1SOL     H8    8   2.505   1.021   3.699  0.0480 -0.0203 -0.9101
+    1SOL     H9    9   2.364   0.933   3.767  0.3146  1.8629  0.5754
+    1SOL    H10   10   2.451   0.868   3.622  0.5200  0.0185 -0.2367
+    1SOL    H11   11   2.290   1.197   3.737 -0.2125 -1.5529  0.6145
+    1SOL    H12   12   2.149   1.345   3.602 -3.7722 -2.2967  2.2374
+    1SOL    H13   13   2.088   1.285   3.378  0.6096 -0.0003  1.0974
+    1SOL    H14   14   2.168   1.071   3.277  0.8631 -2.1358 -0.3199
+    1SOL    H15   15   2.317   0.922   3.416  0.9481 -0.0697  0.5902
+    2SOL     C1   16   3.214   0.800   4.184  0.9621  0.2148  0.1146
+    2SOL     C2   17   3.095   0.878   4.124 -0.0867  0.4233  0.2013
+    2SOL     C3   18   3.007   0.956   4.200 -0.2116 -0.5666  0.2944
+    2SOL     C4   19   2.905   1.029   4.138 -0.7928 -0.0806  0.1836
+    2SOL     C5   20   2.895   1.024   3.998  0.7923 -0.5657  0.5555
+    2SOL     C6   21   2.981   0.947   3.924 -0.0055  0.1026  0.2992
+    2SOL     C7   22   3.088   0.882   3.983  0.2231  0.4217  0.7685
+    2SOL     H8   23   3.286   0.883   4.197 -1.4521  2.5882 -0.6218
+    2SOL     H9   24   3.181   0.760   4.282  2.4917 -1.5268 -0.0473
+    2SOL    H10   25   3.238   0.714   4.119 -1.9343  0.0497 -0.8508
+    2SOL    H11   26   3.016   0.965   4.307 -2.8026 -1.1293  0.6259
+    2SOL    H12   27   2.844   1.099   4.193 -0.4634  1.1662 -1.0103
+    2SOL    H13   28   2.823   1.083   3.943  0.0674  0.1608  2.2414
+    2SOL    H14   29   2.977   0.954   3.816  2.1987  0.9762  0.2466
+    2SOL    H15   30   3.161   0.844   3.914 -1.0852 -0.0657 -0.3966
+    3SOL     C1   31   1.923   1.878   1.788  0.4947  0.4381 -0.4529
+    3SOL     C2   32   2.075   1.894   1.801  0.6795  0.3241  0.4575
+    3SOL     C3   33   2.147   1.942   1.688  0.3636 -0.2698 -0.3546
+    3SOL     C4   34   2.283   1.966   1.696 -0.1715  0.0227 -0.6045
+    3SOL     C5   35   2.348   1.940   1.817  0.1063 -0.2757  0.1816
+    3SOL     C6   36   2.279   1.873   1.921  0.5724 -0.0758 -0.2556
+    3SOL     C7   37   2.138   1.854   1.914 -0.1041 -0.1713 -0.3190
+    3SOL     H8   38   1.883   1.976   1.819 -0.4545  0.5719 -1.9685
+    3SOL     H9   39   1.893   1.856   1.683 -0.1390  1.7243 -0.5598
+    3SOL    H10   40   1.885   1.794   1.850 -0.9615  1.2495 -0.2017
+    3SOL    H11   41   2.104   1.957   1.591 -0.2898 -3.0353 -0.5679
+    3SOL    H12   42   2.335   1.995   1.607  1.3746  0.6081  0.4490
+    3SOL    H13   43   2.455   1.953   1.825 -0.1039  1.7460 -0.0551
+    3SOL    H14   44   2.335   1.858   2.012  1.6526 -0.1557 -0.9249
+    3SOL    H15   45   2.077   1.817   1.994  1.3594 -0.6531  0.6298
+    4SOL     C1   46   4.021   0.560   3.566  0.0562 -0.3800 -0.1682
+    4SOL     C2   47   3.955   0.494   3.692 -0.0531  0.6030  0.1281
+    4SOL     C3   48   4.014   0.520   3.812  0.3560 -0.0496  0.6763
+    4SOL     C4   49   3.970   0.457   3.927  0.6960 -0.3398 -0.8124
+    4SOL     C5   50   3.851   0.374   3.921  0.2288  0.3087  0.3889
+    4SOL     C6   51   3.800   0.339   3.787  0.2242 -0.4465 -0.0490
+    4SOL     C7   52   3.852   0.405   3.673 -0.1959  1.1350 -0.1945
+    4SOL     H8   53   4.129   0.572   3.589  0.2129 -0.5810 -0.7822
+    4SOL     H9   54   3.998   0.493   3.480  1.7803 -2.4339  0.8526
+    4SOL    H10   55   3.978   0.662   3.559  2.4963  0.6619 -1.1874
+    4SOL    H11   56   4.098   0.587   3.820  1.9394 -1.6474 -1.4747
+    4SOL    H12   57   4.015   0.476   4.023 -1.8633  3.1816 -0.0731
+    4SOL    H13   58   3.808   0.323   4.006  0.6079 -2.8764 -1.1163
+    4SOL    H14   59   3.715   0.271   3.793 -1.0373  1.2344  2.6092
+    4SOL    H15   60   3.813   0.387   3.573  0.2174 -0.2461 -0.1225
+    5SOL     C1   61   1.964   3.263   2.222  0.0759  0.5328 -0.6921
+    5SOL     C2   62   1.823   3.318   2.247 -0.2309 -0.4740  0.1287
+    5SOL     C3   63   1.723   3.288   2.154 -0.3960 -0.3918  1.5600
+    5SOL     C4   64   1.598   3.358   2.151 -0.5321  0.3807  0.0277
+    5SOL     C5   65   1.580   3.458   2.242  0.9423  0.2003 -0.3156
+    5SOL     C6   66   1.678   3.491   2.331  0.5985 -0.4063  0.0155
+    5SOL     C7   67   1.800   3.418   2.340 -0.1886 -0.6948  0.3351
+    5SOL     H8   68   2.025   3.336   2.164  1.3386  1.2373  1.4138
+    5SOL     H9   69   2.018   3.233   2.314 -0.4795 -1.3526 -0.9386
+    5SOL    H10   70   1.955   3.172   2.160 -1.2852  0.4213 -0.3615
+    5SOL    H11   71   1.743   3.216   2.076  0.4365  0.8392  0.6072
+    5SOL    H12   72   1.521   3.340   2.077  1.1147 -1.6247 -1.2664
+    5SOL    H13   73   1.483   3.506   2.250  0.2371 -1.1879 -0.2125
+    5SOL    H14   74   1.656   3.572   2.399  1.4370 -0.2869  0.1710
+    5SOL    H15   75   1.886   3.455   2.395 -0.2322 -1.1141  0.7001
+    6SOL     C1   76   2.607   1.624   2.152 -0.2254  0.1404  0.0077
+    6SOL     C2   77   2.477   1.583   2.213  0.8063 -0.5770  0.8125
+    6SOL     C3   78   2.472   1.555   2.350  0.5269  0.7683 -0.3700
+    6SOL     C4   79   2.353   1.533   2.411 -0.3324  0.0233  0.3610
+    6SOL     C5   80   2.231   1.534   2.332 -0.3120  0.2254  0.2978
+    6SOL     C6   81   2.235   1.559   2.192  0.0635  0.5752  0.3649
+    6SOL     C7   82   2.364   1.573   2.129 -0.2445  0.4854  0.3332
+    6SOL     H8   83   2.658   1.700   2.214  2.0310 -1.6755  0.5073
+    6SOL     H9   84   2.680   1.542   2.130  0.6316  1.6307 -3.3696
+    6SOL    H10   85   2.594   1.669   2.051  2.4318 -0.8407 -0.8450
+    6SOL    H11   86   2.566   1.556   2.402 -0.4739 -0.4651  1.5308
+    6SOL    H12   87   2.360   1.509   2.516  1.1382 -0.1775  0.2342
+    6SOL    H13   88   2.137   1.507   2.376 -0.0733  0.2359  0.8139
+    6SOL    H14   89   2.145   1.551   2.134 -1.1075 -0.1867  2.1937
+    6SOL    H15   90   2.370   1.596   2.024 -0.6996 -0.3123  0.1236
+    7SOL     C1   91   0.106   3.386   4.499  0.3124  0.3156 -0.3682
+    7SOL     C2   92   0.149   3.288   4.398 -0.7339 -0.8429  0.0887
+    7SOL     C3   93   0.241   3.326   4.297 -0.3724  0.3072  0.3442
+    7SOL     C4   94   0.275   3.244   4.188 -0.2188 -0.3243  0.3208
+    7SOL     C5   95   0.213   3.117   4.180 -0.4690 -0.4177  0.1130
+    7SOL     C6   96   0.123   3.080   4.281 -0.5936  0.9763  0.4637
+    7SOL     C7   97   0.089   3.165   4.389 -0.0189 -0.0272 -0.3578
+    7SOL     H8   98   0.047   3.464   4.447 -1.2038 -1.0678 -0.8169
+    7SOL     H9   99   0.046   3.335   4.577  0.7218  1.9416  1.0648
+    7SOL    H10  100   0.189   3.437   4.553 -1.7220  1.6303  1.6669
+    7SOL    H11  101   0.288   3.423   4.295  0.7390 -0.1906 -2.6165
+    7SOL    H12  102   0.360   3.270   4.125 -1.1143 -0.0107 -0.7974
+    7SOL    H13  103   0.232   3.053   4.095 -0.5153 -0.1093 -0.1300
+    7SOL    H14  104   0.079   2.982   4.281 -1.6011  1.3650 -1.6970
+    7SOL    H15  105   0.010   3.132   4.454 -0.4794  2.2003  0.2700
+    8SOL     C1  106   3.693   3.509   2.182 -0.3382  0.2404  0.3047
+    8SOL     C2  107   3.700   3.628   2.260 -0.6087 -0.3883 -0.1811
+    8SOL     C3  108   3.613   3.734   2.228 -0.3556 -0.3803 -0.5181
+    8SOL     C4  109   3.621   3.857   2.289  0.0485  0.0489 -0.0941
+    8SOL     C5  110   3.723   3.879   2.384 -0.1142  0.7134  0.1002
+    8SOL     C6  111   3.815   3.778   2.409 -0.1637  0.5373  0.0966
+    8SOL     C7  112   3.796   3.648   2.361 -0.3392  0.1085  0.2227
+    8SOL     H8  113   3.586   3.483   2.168 -0.9619  2.0082  1.4654
+    8SOL     H9  114   3.750   3.532   2.089 -1.4259  0.5637 -0.3145
+    8SOL    H10  115   3.748   3.427   2.233 -1.7438  0.7248  2.7612
+    8SOL    H11  116   3.537   3.724   2.152 -2.0979  0.7138  0.9976
+    8SOL    H12  117   3.554   3.941   2.283  2.4925  2.1635  0.6281
+    8SOL    H13  118   3.740   3.979   2.421  0.3932  1.4399 -1.9791
+    8SOL    H14  119   3.900   3.792   2.474  1.4940 -0.2157 -1.7898
+    8SOL    H15  120   3.874   3.577   2.385 -0.1104  0.6416  1.1207
+    9SOL     C1  121   2.694   3.453   3.446 -0.7334 -0.3653  0.8271
+    9SOL     C2  122   2.805   3.459   3.547 -0.7491 -0.2706  0.3464
+    9SOL     C3  123   2.840   3.343   3.612 -0.3253 -0.0857  0.2897
+    9SOL     C4  124   2.938   3.344   3.706 -0.2636  0.7665  0.0843
+    9SOL     C5  125   3.018   3.460   3.740 -0.5227  1.3732  0.7815
+    9SOL     C6  126   2.983   3.575   3.669 -0.4130 -0.8985  0.1101
+    9SOL     C7  127   2.880   3.574   3.575  0.1533  0.7170  0.2818
+    9SOL     H8  128   2.667   3.345   3.439 -1.2842 -0.3870  2.6094
+    9SOL     H9  129   2.604   3.513   3.471 -1.7381 -1.1433 -0.7657
+    9SOL    H10  130   2.732   3.476   3.345 -3.6054 -2.2084 -0.8354
+    9SOL    H11  131   2.803   3.252   3.567 -1.0520  0.9272 -1.2663
+    9SOL    H12  132   2.978   3.254   3.751 -0.0014  1.3139  0.9875
+    9SOL    H13  133   3.084   3.450   3.826 -1.8051 -3.1610  1.4927
+    9SOL    H14  134   3.032   3.665   3.702 -0.8795  0.2526 -2.1725
+    9SOL    H15  135   2.862   3.667   3.522  1.1585  0.7271 -0.0676
+   10SOL     C1  136   2.491   0.870   2.222 -0.1501  0.1122  0.9622
+   10SOL     C2  137   2.573   0.988   2.238  0.5284 -0.8628  0.1396
+   10SOL     C3  138   2.712   0.992   2.195  0.7993 -0.0368  1.5209
+   10SOL     C4  139   2.788   1.111   2.209 -0.1260 -0.0499  0.4207
+   10SOL     C5  140   2.726   1.216   2.276 -0.3805  0.0626 -0.1144
+   10SOL     C6  141   2.594   1.210   2.323  0.3493  0.5582  0.3901
+   10SOL     C7  142   2.520   1.094   2.312 -0.4636 -0.0837 -0.3220
+   10SOL     H8  143   2.460   0.848   2.327 -0.3356  0.8649  1.0726
+   10SOL     H9  144   2.402   0.902   2.163 -0.8585  0.5056  2.2007
+   10SOL    H10  145   2.557   0.798   2.170 -0.7663  0.5161 -0.4302
+   10SOL    H11  146   2.744   0.904   2.141 -1.6657 -0.6561  0.9558
+   10SOL    H12  147   2.889   1.130   2.177  0.1272  1.0388  1.7794
+   10SOL    H13  148   2.781   1.309   2.280 -0.3129 -0.0184  2.2275
+   10SOL    H14  149   2.551   1.294   2.376  1.0673  0.8972  0.4565
+   10SOL    H15  150   2.420   1.091   2.351 -0.3615 -0.6743 -0.0984
+   11SOL     C1  151   0.955   0.068   2.781 -0.3698 -0.2820  0.2040
+   11SOL     C2  152   1.069   0.153   2.805 -0.2264 -0.1978  0.0923
+   11SOL     C3  153   1.043   0.277   2.852  0.0380 -0.1471  0.3077
+   11SOL     C4  154   1.145   0.368   2.868 -0.3299 -0.2938 -0.7084
+   11SOL     C5  155   1.281   0.321   2.844 -0.2419 -0.1477 -0.5056
+   11SOL     C6  156   1.308   0.190   2.807  0.0457  0.3468  0.5088
+   11SOL     C7  157   1.199   0.109   2.779  0.0640  0.4847  0.5976
+   11SOL     H8  158   0.946  -0.011   2.860  1.8416 -2.0613 -1.1751
+   11SOL     H9  159   0.861   0.126   2.778 -0.4385 -0.4367 -0.9866
+   11SOL    H10  160   0.973   0.013   2.686 -0.2464 -0.4093  0.2982
+   11SOL    H11  161   0.940   0.305   2.868 -0.0641 -0.4500  0.1770
+   11SOL    H12  162   1.128   0.468   2.906 -2.8991 -0.6977 -0.5885
+   11SOL    H13  163   1.358   0.396   2.852 -0.5747  0.1900 -0.4137
+   11SOL    H14  164   1.411   0.169   2.780 -0.2725  2.0609 -2.5072
+   11SOL    H15  165   1.206   0.011   2.735 -1.9272  1.0761 -1.1434
+   12SOL     C1  166   1.628   1.714   0.023  0.7843  0.6829  0.6875
+   12SOL     C2  167   1.603   1.797  -0.102  0.2513 -0.3260 -0.0314
+   12SOL     C3  168   1.482   1.814  -0.166 -0.0307 -0.7270  0.2326
+   12SOL     C4  169   1.456   1.892  -0.279 -0.3625  0.2690 -0.0194
+   12SOL     C5  170   1.576   1.938  -0.352  0.0128  0.3894  0.0966
+   12SOL     C6  171   1.704   1.920  -0.285  0.2347  0.8489  1.0691
+   12SOL     C7  172   1.715   1.869  -0.158 -0.5274  0.4632  0.2448
+   12SOL     H8  173   1.708   1.641  -0.002  1.1691  1.4432 -0.4350
+   12SOL     H9  174   1.655   1.776   0.111 -2.0588 -0.0907  2.2247
+   12SOL    H10  175   1.541   1.649   0.045 -0.3258  1.6869 -0.5098
+   12SOL    H11  176   1.394   1.767  -0.124 -0.1382 -2.4723 -1.7775
+   12SOL    H12  177   1.361   1.913  -0.326  0.2273 -2.9621 -3.0766
+   12SOL    H13  178   1.573   1.990  -0.447 -0.6236 -1.7762 -1.1725
+   12SOL    H14  179   1.794   1.958  -0.330  2.4073 -0.7053  3.7552
+   12SOL    H15  180   1.811   1.848  -0.113  0.0896 -1.7097 -1.8610
+   13SOL     C1  181   2.314   3.846   4.020  0.5798 -0.3386  0.1915
+   13SOL     C2  182   2.201   3.856   4.118 -0.0587 -0.0143 -0.5975
+   13SOL     C3  183   2.173   3.748   4.201  0.1486  0.3906  0.3039
+   13SOL     C4  184   2.082   3.764   4.303 -0.3162  0.3257 -0.1253
+   13SOL     C5  185   2.012   3.883   4.324  0.1378  0.9377  0.3717
+   13SOL     C6  186   2.040   3.995   4.242 -0.6293 -0.6607  0.0034
+   13SOL     C7  187   2.126   3.973   4.132 -0.6370  0.0747  0.3504
+   13SOL     H8  188   2.300   3.753   3.961  0.0179 -1.3102  1.7454
+   13SOL     H9  189   2.314   3.939   3.960  2.6463 -0.8379 -0.6337
+   13SOL    H10  190   2.406   3.853   4.081  0.0476  1.2627  0.8910
+   13SOL    H11  191   2.227   3.655   4.191  1.6108  1.1717  0.7478
+   13SOL    H12  192   2.057   3.679   4.365  0.1992  1.7294  2.1413
+   13SOL    H13  193   1.953   3.888   4.414  2.9027 -0.6246  2.3981
+   13SOL    H14  194   1.987   4.088   4.259  0.4351 -0.1959  0.9816
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+   98SOL     H9 1464   0.970   4.177   3.931 -1.1344  1.2904 -1.1421
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+  112SOL     C5 1670   1.974   1.336   4.482  1.1932  0.3296 -0.0808
+  112SOL     C6 1671   1.981   1.290   4.352 -0.3267  0.7182 -0.4782
+  112SOL     C7 1672   2.052   1.172   4.327  0.4696  0.5358 -0.4208
+  112SOL     H8 1673   2.133   0.897   4.427  0.6833  0.3046  1.4010
+  112SOL     H9 1674   2.217   0.965   4.284 -1.7334  1.0156 -0.3532
+  112SOL    H10 1675   2.292   0.972   4.456  1.4990  2.6057 -1.0269
+  112SOL    H11 1676   2.162   1.092   4.641 -0.1690 -0.4958  0.3493
+  112SOL    H12 1677   2.020   1.302   4.692  1.1559  0.9870  0.6527
+  112SOL    H13 1678   1.900   1.414   4.494  0.0464 -0.8785  1.0777
+  112SOL    H14 1679   1.930   1.336   4.269 -2.1553 -1.6551 -0.7783
+  112SOL    H15 1680   2.043   1.113   4.237  0.4928 -3.2379  1.8506
+  113SOL     C1 1681   4.021   1.841   4.479 -0.3484  0.0454  0.1593
+  113SOL     C2 1682   3.979   1.940   4.583  0.3265 -0.2383 -0.3204
+  113SOL     C3 1683   3.848   1.983   4.586  0.2734  0.4157 -0.5453
+  113SOL     C4 1684   3.808   2.073   4.686 -0.1355 -0.2100  0.1247
+  113SOL     C5 1685   3.895   2.134   4.768 -0.5589 -0.0093  0.0967
+  113SOL     C6 1686   4.032   2.103   4.760  0.2623 -0.2865 -0.7782
+  113SOL     C7 1687   4.074   2.006   4.667 -0.4977  0.6114 -0.3993
+  113SOL     H8 1688   3.938   1.768   4.466  1.2545 -1.9290  0.5540
+  113SOL     H9 1689   4.043   1.884   4.379  1.4737 -0.1567  0.4342
+  113SOL    H10 1690   4.109   1.783   4.513  0.6109  1.5807  0.3791
+  113SOL    H11 1691   3.785   1.925   4.521  0.3651  2.5252 -2.6382
+  113SOL    H12 1692   3.706   2.105   4.698 -0.2740 -0.2797 -0.7697
+  113SOL    H13 1693   3.868   2.203   4.846 -2.4982  0.1667 -0.6974
+  113SOL    H14 1694   4.094   2.143   4.839 -1.7889 -0.0042  0.8001
+  113SOL    H15 1695   4.177   1.972   4.674 -0.7671 -0.0304  0.7334
+  114SOL     C1 1696   0.855   1.717   0.850  0.1634  0.3879 -0.6099
+  114SOL     C2 1697   0.995   1.727   0.816  0.0801  0.2453 -0.0171
+  114SOL     C3 1698   1.057   1.840   0.769  0.5321  0.4483  0.2797
+  114SOL     C4 1699   1.193   1.845   0.742 -0.6788  0.4725 -0.4033
+  114SOL     C5 1700   1.272   1.726   0.753  0.6197 -0.1516  0.4457
+  114SOL     C6 1701   1.204   1.606   0.791  0.0784 -0.9999 -0.4544
+  114SOL     C7 1702   1.070   1.611   0.834 -0.3187  0.1151 -0.7110
+  114SOL     H8 1703   0.804   1.641   0.787 -0.8361 -0.9208  1.6666
+  114SOL     H9 1704   0.844   1.695   0.959  0.2089 -1.3082 -0.9229
+  114SOL    H10 1705   0.809   1.817   0.832  1.5905  0.7458 -2.7182
+  114SOL    H11 1706   1.003   1.932   0.753  0.7651  1.3740  3.8867
+  114SOL    H12 1707   1.244   1.932   0.704 -0.3428  1.4524  2.1013
+  114SOL    H13 1708   1.377   1.732   0.731  0.3957  0.7233 -0.5466
+  114SOL    H14 1709   1.276   1.526   0.800 -0.8085 -2.0645 -2.2529
+  114SOL    H15 1710   1.025   1.523   0.877 -0.7450  1.7327  2.4832
+  115SOL     C1 1711   2.354   3.260   0.999 -0.7139 -0.6023 -0.3361
+  115SOL     C2 1712   2.252   3.252   0.892 -0.2044 -0.1488  0.3895
+  115SOL     C3 1713   2.188   3.127   0.858  0.1004 -0.5272 -0.9432
+  115SOL     C4 1714   2.100   3.122   0.756 -0.4175  0.1562  0.0367
+  115SOL     C5 1715   2.062   3.232   0.687  0.6568  0.8846 -0.8021
+  115SOL     C6 1716   2.122   3.361   0.717  0.1269 -0.2616 -0.5668
+  115SOL     C7 1717   2.217   3.371   0.816  0.9750  0.0616 -0.5870
+  115SOL     H8 1718   2.366   3.165   1.055 -0.9191 -0.3930  0.0621
+  115SOL     H9 1719   2.447   3.280   0.941 -2.0160  0.6422 -2.0922
+  115SOL    H10 1720   2.333   3.347   1.066 -1.1191  0.0048 -1.2305
+  115SOL    H11 1721   2.217   3.039   0.914 -0.0922 -1.2265 -1.9009
+  115SOL    H12 1722   2.063   3.022   0.739  0.1274 -0.2221  1.0237
+  115SOL    H13 1723   1.987   3.227   0.609  0.5182  1.9719 -0.7541
+  115SOL    H14 1724   2.101   3.446   0.654  0.3389  1.6269  1.7510
+  115SOL    H15 1725   2.272   3.462   0.838 -1.4247  1.2873  0.6029
+  116SOL     C1 1726   0.754   1.210   4.231 -0.2744  0.0774  0.0716
+  116SOL     C2 1727   0.796   1.270   4.358  0.2976 -0.2529  0.3143
+  116SOL     C3 1728   0.721   1.275   4.475  0.3343 -0.2459  0.2086
+  116SOL     C4 1729   0.768   1.344   4.586  0.4723 -0.4833 -0.2952
+  116SOL     C5 1730   0.893   1.416   4.581  0.7051  0.0099 -0.9637
+  116SOL     C6 1731   0.962   1.421   4.461 -0.0689 -0.2736  0.0163
+  116SOL     C7 1732   0.917   1.340   4.356 -0.1642 -0.0460 -0.3097
+  116SOL     H8 1733   0.843   1.154   4.194 -1.5632 -0.6928 -2.0502
+  116SOL     H9 1734   0.680   1.132   4.258 -2.1049  0.5969 -2.9669
+  116SOL    H10 1735   0.722   1.281   4.152  0.3779 -1.1160 -1.2953
+  116SOL    H11 1736   0.630   1.217   4.481 -0.1014  0.4885  1.0022
+  116SOL    H12 1737   0.719   1.339   4.682  0.2122  2.1291 -0.2061
+  116SOL    H13 1738   0.932   1.465   4.669 -0.5559 -1.2890  0.3488
+  116SOL    H14 1739   1.052   1.479   4.463 -2.4239  3.8086 -1.2420
+  116SOL    H15 1740   0.982   1.321   4.271 -0.1325 -1.6889  0.0467
+  117SOL     C1 1741   3.094   0.583   2.103  0.4378  0.0036 -0.0645
+  117SOL     C2 1742   3.062   0.665   2.228 -0.1955 -0.5714 -0.5554
+  117SOL     C3 1743   3.028   0.804   2.221 -0.3338 -0.0931 -0.1393
+  117SOL     C4 1744   3.000   0.881   2.332  0.2629 -0.3440 -0.2340
+  117SOL     C5 1745   3.003   0.821   2.461  0.1753  0.4194  0.1146
+  117SOL     C6 1746   3.043   0.681   2.474 -0.5209 -0.4382 -0.0945
+  117SOL     C7 1747   3.060   0.605   2.354 -0.2362 -0.3432 -0.5754
+  117SOL     H8 1748   3.143   0.487   2.131  0.1681 -0.8733 -2.4068
+  117SOL     H9 1749   2.997   0.573   2.050  1.0277  0.0420 -1.1632
+  117SOL    H10 1750   3.162   0.641   2.037  1.8553 -0.2971  1.0837
+  117SOL    H11 1751   3.021   0.845   2.122 -0.8616 -1.1946 -0.5829
+  117SOL    H12 1752   2.965   0.979   2.305 -2.9243 -1.6400 -1.2254
+  117SOL    H13 1753   2.979   0.884   2.546 -1.5805  0.1775 -0.1434
+  117SOL    H14 1754   3.046   0.640   2.574 -1.2192  0.2732  0.2277
+  117SOL    H15 1755   3.106   0.509   2.368 -1.5730 -0.7057  1.9861
+  118SOL     C1 1756   1.655   0.677   2.934 -0.4387  0.7290 -0.1691
+  118SOL     C2 1757   1.622   0.569   3.029  0.4110  0.7811 -0.6759
+  118SOL     C3 1758   1.582   0.587   3.168  0.1321 -0.2661  0.0448
+  118SOL     C4 1759   1.548   0.478   3.250 -0.5674  0.3672 -0.3450
+  118SOL     C5 1760   1.577   0.350   3.203  0.1646 -0.3462  0.0530
+  118SOL     C6 1761   1.626   0.330   3.075 -0.5613  0.0662 -0.3982
+  118SOL     C7 1762   1.656   0.439   2.990  0.5034 -0.1540 -0.8631
+  118SOL     H8 1763   1.575   0.665   2.858 -1.3508 -2.6911  1.1520
+  118SOL     H9 1764   1.626   0.773   2.981  1.4667  1.0258  0.4877
+  118SOL    H10 1765   1.758   0.669   2.893 -0.5287 -0.2868 -0.2279
+  118SOL    H11 1766   1.556   0.687   3.199 -0.3664 -0.5173  0.4496
+  118SOL    H12 1767   1.508   0.487   3.350  0.8638  0.1332  0.2780
+  118SOL    H13 1768   1.549   0.266   3.265  2.0923 -1.0011  0.0940
+  118SOL    H14 1769   1.635   0.231   3.032  2.0130  0.2522 -0.4959
+  118SOL    H15 1770   1.686   0.410   2.890  0.2377 -1.6436 -0.5459
+  119SOL     C1 1771   0.864   4.179   1.192 -0.8818  0.3172 -0.1388
+  119SOL     C2 1772   0.831   4.073   1.078 -0.1317 -0.7725  0.3499
+  119SOL     C3 1773   0.734   3.980   1.107 -0.4602  0.4043  0.3753
+  119SOL     C4 1774   0.696   3.899   0.997  0.6596  0.4034  0.7310
+  119SOL     C5 1775   0.755   3.899   0.874  0.3149  0.4527  1.0138
+  119SOL     C6 1776   0.845   4.011   0.851  0.2345  0.5646  0.4965
+  119SOL     C7 1777   0.872   4.103   0.951 -0.8459  0.3123  0.2425
+  119SOL     H8 1778   0.947   4.241   1.153 -0.0224 -0.3127  0.6235
+  119SOL     H9 1779   0.765   4.227   1.206 -0.6100  1.1782 -1.0851
+  119SOL    H10 1780   0.906   4.123   1.278  1.6768 -0.6247 -1.8827
+  119SOL    H11 1781   0.703   3.962   1.209 -0.6212  0.2166  0.2948
+  119SOL    H12 1782   0.618   3.825   1.013 -0.1100  1.2500  0.9477
+  119SOL    H13 1783   0.727   3.842   0.787 -2.4006 -0.6074  2.4829
+  119SOL    H14 1784   0.879   4.029   0.750 -1.6708 -1.2364 -0.5313
+  119SOL    H15 1785   0.939   4.187   0.937 -0.9081  0.2041 -0.7553
+  120SOL     C1 1786   3.916   3.039   4.436 -0.5440 -0.9795  0.1468
+  120SOL     C2 1787   4.036   3.032   4.348  0.2703  0.6835 -0.5291
+  120SOL     C3 1788   4.119   3.143   4.359  0.0941  0.0222 -0.3746
+  120SOL     C4 1789   4.246   3.136   4.305 -0.0781 -0.6411  0.5408
+  120SOL     C5 1790   4.291   3.021   4.237  0.8566  0.0476 -0.9128
+  120SOL     C6 1791   4.200   2.914   4.226  0.1049  0.1780 -0.2746
+  120SOL     C7 1792   4.077   2.914   4.288  0.1309  0.1943 -0.1901
+  120SOL     H8 1793   3.860   2.943   4.435 -0.0674 -1.2854 -1.4408
+  120SOL     H9 1794   3.955   3.054   4.538 -0.0345  1.1027 -0.3056
+  120SOL    H10 1795   3.854   3.126   4.406 -1.0072 -0.6185  2.0476
+  120SOL    H11 1796   4.095   3.217   4.434 -0.2530 -0.1522 -0.3115
+  120SOL    H12 1797   4.315   3.218   4.320 -0.8150  0.4135 -1.4382
+  120SOL    H13 1798   4.392   3.018   4.199  1.7645 -0.6325  1.3590
+  120SOL    H14 1799   4.243   2.820   4.193 -1.6232 -0.8257  0.1537
+  120SOL    H15 1800   4.017   2.825   4.299 -0.8538  0.9450  0.8478
+  121SOL     C1 1801   0.728   4.199   2.417  0.3526 -0.0540  0.1705
+  121SOL     C2 1802   0.841   4.292   2.408 -0.1024  0.3682  0.7451
+  121SOL     C3 1803   0.935   4.289   2.514 -0.3587  0.0685 -0.5747
+  121SOL     C4 1804   1.054   4.367   2.503  0.1207 -0.0476  0.1370
+  121SOL     C5 1805   1.070   4.444   2.389 -0.2740  0.1958 -0.4572
+  121SOL     C6 1806   0.979   4.449   2.280  0.1777 -0.0586 -0.5617
+  121SOL     C7 1807   0.867   4.368   2.289  0.7044 -0.0470 -0.0685
+  121SOL     H8 1808   0.637   4.262   2.407  0.3017 -0.1826 -0.1782
+  121SOL     H9 1809   0.733   4.123   2.337 -0.7866  0.7177 -0.6563
+  121SOL    H10 1810   0.727   4.141   2.512  0.1466 -1.8655 -0.8925
+  121SOL    H11 1811   0.931   4.210   2.588 -1.5699 -0.3231 -1.0503
+  121SOL    H12 1812   1.125   4.379   2.584  0.4800 -2.0045  0.1744
+  121SOL    H13 1813   1.165   4.495   2.383  1.1343 -2.0998  0.9282
+  121SOL    H14 1814   1.002   4.504   2.190 -0.8830  0.7730 -0.3502
+  121SOL    H15 1815   0.796   4.365   2.209  1.4493  0.7066 -0.7787
+  122SOL     C1 1816   1.238   1.990   2.431 -0.0760  0.2841  0.1439
+  122SOL     C2 1817   1.293   1.919   2.556  0.5464  0.9034  0.1067
+  122SOL     C3 1818   1.388   1.812   2.548  0.1202  0.8153 -0.0273
+  122SOL     C4 1819   1.451   1.757   2.659 -0.3558  0.6985 -0.4497
+  122SOL     C5 1820   1.419   1.809   2.786 -0.0476 -0.1229  0.4030
+  122SOL     C6 1821   1.324   1.909   2.799  0.3333  0.9941  0.9004
+  122SOL     C7 1822   1.270   1.973   2.681  0.0466 -0.0242 -0.3965
+  122SOL     H8 1823   1.133   2.023   2.447 -0.2551 -0.4575  0.5313
+  122SOL     H9 1824   1.309   2.063   2.386 -0.7355  1.7726  1.4125
+  122SOL    H10 1825   1.233   1.911   2.353 -0.2432  0.7094 -0.2763
+  122SOL    H11 1826   1.418   1.768   2.454  1.1125  0.4443  0.4432
+  122SOL    H12 1827   1.523   1.678   2.655 -1.5762 -0.4942  0.2670
+  122SOL    H13 1828   1.462   1.780   2.881 -0.6190 -0.6191  0.5212
+  122SOL    H14 1829   1.306   1.958   2.893 -1.1639 -0.1269  1.2294
+  122SOL    H15 1830   1.214   2.064   2.697  1.5721  0.5449  2.2173
+  123SOL     C1 1831   1.481   1.533   4.148 -0.5407  0.5989 -0.7854
+  123SOL     C2 1832   1.492   1.465   4.277  0.9041  0.4491 -0.2011
+  123SOL     C3 1833   1.392   1.497   4.371  0.7689  0.5300  0.5131
+  123SOL     C4 1834   1.388   1.448   4.501  0.0380  0.1925  0.2518
+  123SOL     C5 1835   1.489   1.357   4.530  0.6216  0.0469 -0.9017
+  123SOL     C6 1836   1.567   1.299   4.432  0.0641 -0.2081 -0.1508
+  123SOL     C7 1837   1.578   1.362   4.310 -0.8452  0.4641 -0.0904
+  123SOL     H8 1838   1.504   1.456   4.071  0.3623 -0.3666  0.3900
+  123SOL     H9 1839   1.378   1.573   4.136 -0.2236  1.1021 -2.0098
+  123SOL    H10 1840   1.559   1.611   4.135  1.4616 -1.5860 -2.9533
+  123SOL    H11 1841   1.323   1.575   4.341  1.8376  0.5217 -2.2455
+  123SOL    H12 1842   1.324   1.481   4.582  0.9764  0.0884  1.0569
+  123SOL    H13 1843   1.485   1.307   4.626 -0.8743 -1.7541 -1.8517
+  123SOL    H14 1844   1.628   1.211   4.447 -2.3037 -2.1651 -1.3412
+  123SOL    H15 1845   1.661   1.327   4.251 -1.2018 -3.7560  1.5596
+  124SOL     C1 1846   0.202   0.901   0.670 -0.2318 -0.2239  0.3755
+  124SOL     C2 1847   0.134   1.044   0.677  0.6587  0.0787 -0.2310
+  124SOL     C3 1848  -0.001   1.063   0.713  0.2557 -1.0570 -0.3300
+  124SOL     C4 1849  -0.057   1.191   0.713 -0.2402 -1.0275 -0.1878
+  124SOL     C5 1850   0.025   1.310   0.686  0.1503  0.1431  0.4773
+  124SOL     C6 1851   0.159   1.292   0.667 -0.4217  0.1725 -0.0829
+  124SOL     C7 1852   0.218   1.162   0.669 -0.6012 -0.4141 -0.0325
+  124SOL     H8 1853   0.122   0.827   0.691 -1.8681  1.9687  2.4794
+  124SOL     H9 1854   0.255   0.886   0.574 -1.6059 -2.7256 -0.0663
+  124SOL    H10 1855   0.282   0.900   0.747  0.4980  2.2265 -0.2575
+  124SOL    H11 1856  -0.064   0.976   0.729  1.2038 -1.4219  1.7594
+  124SOL    H12 1857  -0.163   1.203   0.725 -0.1299  1.1064 -0.9702
+  124SOL    H13 1858  -0.013   1.411   0.680 -0.0841 -0.0160 -2.1888
+  124SOL    H14 1859   0.224   1.378   0.668  2.0837 -1.6043  1.0260
+  124SOL    H15 1860   0.325   1.154   0.657 -0.6878 -1.4144 -0.2004
+  125SOL     C1 1861   1.846   0.658   1.342  0.1150 -0.3697  0.1199
+  125SOL     C2 1862   1.709   0.610   1.388 -0.7239 -0.5170 -0.2307
+  125SOL     C3 1863   1.648   0.501   1.329 -0.1456  0.2589  0.4212
+  125SOL     C4 1864   1.513   0.468   1.363  0.7561  0.9557  0.2535
+  125SOL     C5 1865   1.455   0.541   1.461  0.1151 -0.0977 -0.2920
+  125SOL     C6 1866   1.521   0.644   1.526  0.6976 -0.4030  0.1493
+  125SOL     C7 1867   1.643   0.686   1.479  0.1248 -0.2971 -0.0738
+  125SOL     H8 1868   1.838   0.667   1.231  2.7331  2.5221  0.0512
+  125SOL     H9 1869   1.864   0.758   1.386 -2.9650  0.5891 -0.5025
+  125SOL    H10 1870   1.924   0.589   1.380 -0.1257 -1.1483 -0.7221
+  125SOL    H11 1871   1.701   0.449   1.250 -0.6112  0.2692  0.0984
+  125SOL    H12 1872   1.459   0.383   1.322  1.2128  1.9321 -2.5700
+  125SOL    H13 1873   1.355   0.517   1.495  0.3497 -1.8774 -0.7392
+  125SOL    H14 1874   1.468   0.708   1.595 -1.0967  0.4381 -1.8914
+  125SOL    H15 1875   1.695   0.769   1.524  0.1331  0.3885 -1.3299
+  126SOL     C1 1876   2.701   0.708   2.949  0.0337 -0.3083 -0.2541
+  126SOL     C2 1877   2.821   0.618   2.965  0.0381  0.9583 -0.0552
+  126SOL     C3 1878   2.834   0.528   3.071  0.8019  0.4304 -0.1880
+  126SOL     C4 1879   2.940   0.441   3.079  0.4915 -0.5226 -0.1947
+  126SOL     C5 1880   3.047   0.448   2.983  0.7321  0.4039 -0.0410
+  126SOL     C6 1881   3.043   0.544   2.878 -0.1418 -0.3855  0.4362
+  126SOL     C7 1882   2.927   0.622   2.872 -0.6081  0.1384 -0.5972
+  126SOL     H8 1883   2.622   0.652   2.893 -2.3632  0.1342  2.4225
+  126SOL     H9 1884   2.665   0.729   3.052 -1.2073 -0.2186 -0.6834
+  126SOL    H10 1885   2.727   0.800   2.893  1.0921 -1.1075 -1.1059
+  126SOL    H11 1886   2.760   0.519   3.149  1.6344  3.3210  1.0868
+  126SOL    H12 1887   2.954   0.382   3.168 -1.1315 -0.1763  0.3178
+  126SOL    H13 1888   3.134   0.384   2.988  0.1743 -0.4522 -0.8438
+  126SOL    H14 1889   3.112   0.536   2.795 -1.1155  0.0761 -0.4343
+  126SOL    H15 1890   2.917   0.692   2.791  1.0890  2.0322  0.7545
+  127SOL     C1 1891   2.432   1.070   0.923 -0.4862 -0.2728  0.8358
+  127SOL     C2 1892   2.460   1.116   0.788  0.4085  0.0935 -0.0457
+  127SOL     C3 1893   2.587   1.119   0.728 -0.7351  0.1820  0.2875
+  127SOL     C4 1894   2.607   1.144   0.590 -0.6143 -0.3364 -0.2137
+  127SOL     C5 1895   2.498   1.192   0.512  0.1376 -0.7746 -0.6241
+  127SOL     C6 1896   2.373   1.197   0.575 -0.0059  0.4037  0.6045
+  127SOL     C7 1897   2.353   1.164   0.705 -0.3047 -0.0605 -0.5633
+  127SOL     H8 1898   2.369   0.979   0.924 -0.2292 -0.4716 -0.0066
+  127SOL     H9 1899   2.531   1.032   0.956 -0.3778 -3.3174 -2.3879
+  127SOL    H10 1900   2.387   1.155   0.979 -0.7732  0.5614 -0.6118
+  127SOL    H11 1901   2.675   1.091   0.783  0.9327  0.3741 -2.1071
+  127SOL    H12 1902   2.704   1.157   0.544 -0.0687 -2.4189  0.2320
+  127SOL    H13 1903   2.504   1.202   0.404  2.3068  0.7527 -0.4283
+  127SOL    H14 1904   2.283   1.212   0.517  0.6971 -0.2664 -0.6963
+  127SOL    H15 1905   2.257   1.171   0.755 -0.2341  0.3972 -0.4816
+  128SOL     C1 1906   2.616   0.341   3.624 -0.1443 -0.7074 -0.4464
+  128SOL     C2 1907   2.563   0.410   3.505 -0.4678  0.0915 -0.1595
+  128SOL     C3 1908   2.475   0.348   3.415  0.2721 -0.8650 -0.0235
+  128SOL     C4 1909   2.434   0.417   3.300 -0.1927 -0.0445 -0.4582
+  128SOL     C5 1910   2.472   0.543   3.280 -0.0231  0.4304 -0.1453
+  128SOL     C6 1911   2.551   0.611   3.368  0.3057 -0.2342 -0.2554
+  128SOL     C7 1912   2.594   0.551   3.488  0.0196  0.0356  0.0241
+  128SOL     H8 1913   2.545   0.335   3.709 -1.8480 -1.1572 -1.8513
+  128SOL     H9 1914   2.633   0.236   3.595  2.1656 -1.2127  2.2131
+  128SOL    H10 1915   2.721   0.375   3.640 -0.7399  1.0823 -0.0515
+  128SOL    H11 1916   2.439   0.248   3.432  0.5041 -1.1623 -1.1847
+  128SOL    H12 1917   2.361   0.373   3.234 -1.4292  1.1426  0.0660
+  128SOL    H13 1918   2.447   0.592   3.187  1.4362 -1.0033 -1.3333
+  128SOL    H14 1919   2.584   0.710   3.343  3.3689 -1.3323 -1.0560
+  128SOL    H15 1920   2.656   0.604   3.559 -1.2323 -0.4498  1.5552
+  129SOL     C1 1921   0.341   2.988   0.498 -0.4191  0.1660  0.2802
+  129SOL     C2 1922   0.282   2.851   0.496  0.5148 -0.8962 -0.0143
+  129SOL     C3 1923   0.343   2.744   0.431 -0.5129  0.6557 -0.2036
+  129SOL     C4 1924   0.294   2.618   0.446 -0.9889 -0.5566 -0.8022
+  129SOL     C5 1925   0.192   2.592   0.536 -0.2046  0.2320  0.8221
+  129SOL     C6 1926   0.129   2.700   0.604  0.1757  0.7162  0.3682
+  129SOL     C7 1927   0.170   2.828   0.579 -0.9011  0.4550 -0.4753
+  129SOL     H8 1928   0.261   3.065   0.502 -1.1013 -0.3020 -2.1838
+  129SOL     H9 1929   0.405   2.992   0.589 -0.7295  1.5857  0.4699
+  129SOL    H10 1930   0.401   3.001   0.405 -0.8012  2.7198  0.3176
+  129SOL    H11 1931   0.430   2.757   0.368 -0.6871  1.7016 -0.2453
+  129SOL    H12 1932   0.342   2.536   0.395 -0.2278  0.8419 -2.4501
+  129SOL    H13 1933   0.152   2.493   0.553 -0.7015  0.3219  0.2472
+  129SOL    H14 1934   0.064   2.674   0.687  0.6498  0.3420  0.6254
+  129SOL    H15 1935   0.128   2.905   0.642  0.4392  0.2423  0.7348
+  130SOL     C1 1936   1.481   0.539   2.620  0.1224  0.3388  0.0097
+  130SOL     C2 1937   1.462   0.658   2.522 -0.7384  1.2040  0.1661
+  130SOL     C3 1938   1.487   0.632   2.385  0.2086 -0.3103 -0.2443
+  130SOL     C4 1939   1.489   0.728   2.281  0.5919  0.0783 -0.5735
+  130SOL     C5 1940   1.469   0.864   2.317 -0.5391  0.0044 -0.0513
+  130SOL     C6 1941   1.457   0.896   2.455  0.6115 -0.1444  0.0280
+  130SOL     C7 1942   1.450   0.797   2.552  0.1372  0.1641 -0.4672
+  130SOL     H8 1943   1.583   0.546   2.664 -0.1784  0.0018  0.7705
+  130SOL     H9 1944   1.402   0.538   2.699 -0.5673 -1.0626 -0.6438
+  130SOL    H10 1945   1.480   0.442   2.566 -0.3051 -0.4426  1.3603
+  130SOL    H11 1946   1.509   0.532   2.351 -0.4964  0.5803 -3.6632
+  130SOL    H12 1947   1.515   0.707   2.178  0.1643 -0.6775 -0.5382
+  130SOL    H13 1948   1.474   0.942   2.242 -0.3620  2.7415  2.5532
+  130SOL    H14 1949   1.433   0.997   2.486 -2.4401 -0.2387 -1.5849
+  130SOL    H15 1950   1.439   0.819   2.657 -0.4838  1.3495 -0.7557
+  131SOL     C1 1951   0.299   3.759   0.040  0.5522  0.4920  0.5462
+  131SOL     C2 1952   0.237   3.887   0.070 -0.7856 -0.0507  0.0857
+  131SOL     C3 1953   0.109   3.921   0.034  0.5799  0.6309  0.4867
+  131SOL     C4 1954   0.060   4.050   0.066  0.0121  0.5744  0.1107
+  131SOL     C5 1955   0.144   4.154   0.116 -0.4212 -0.0197 -0.7005
+  131SOL     C6 1956   0.282   4.121   0.141  0.3785 -0.5875  0.4641
+  131SOL     C7 1957   0.325   3.987   0.122  0.1984  0.2365  0.3864
+  131SOL     H8 1958   0.366   3.721   0.119 -0.3235 -1.0571  0.5740
+  131SOL     H9 1959   0.219   3.685   0.017  0.5054  1.3683 -2.6416
+  131SOL    H10 1960   0.363   3.770  -0.050  1.1061  0.3030  0.9147
+  131SOL    H11 1961   0.044   3.843  -0.004 -0.2057  0.3162  2.3486
+  131SOL    H12 1962  -0.044   4.076   0.051  0.0703  1.5548  1.2078
+  131SOL    H13 1963   0.106   4.254   0.133 -1.7739 -0.5999 -0.1326
+  131SOL    H14 1964   0.350   4.198   0.175 -1.4268  0.3428  2.1550
+  131SOL    H15 1965   0.426   3.960   0.148  0.5569  2.2655  1.3610
+  132SOL     C1 1966   1.534   0.899   0.122 -0.0910  0.3960  0.0757
+  132SOL     C2 1967   1.594   0.955   0.258 -0.4505  0.6008  0.5626
+  132SOL     C3 1968   1.515   0.974   0.368  0.0180 -0.1282  0.4058
+  132SOL     C4 1969   1.576   0.998   0.493 -0.0977  0.7349 -0.6201
+  132SOL     C5 1970   1.720   0.993   0.508 -0.5528  0.1035  0.3525
+  132SOL     C6 1971   1.799   0.970   0.394 -0.6882 -0.4423  0.0464
+  132SOL     C7 1972   1.736   0.952   0.266  0.1925  0.3504 -0.6680
+  132SOL     H8 1973   1.604   0.941   0.046  1.7973  1.9799  2.4831
+  132SOL     H9 1974   1.543   0.788   0.128  0.5744  0.4658  0.6549
+  132SOL    H10 1975   1.429   0.928   0.105 -0.7065 -2.2063 -1.0843
+  132SOL    H11 1976   1.407   0.980   0.361  0.1479  3.8061 -0.9371
+  132SOL    H12 1977   1.510   1.028   0.573  0.9786  1.3264  0.0818
+  132SOL    H13 1978   1.768   1.001   0.605  1.2916  0.1186 -0.5075
+  132SOL    H14 1979   1.906   0.979   0.402 -0.6379 -1.8342  1.4393
+  132SOL    H15 1980   1.801   0.929   0.183  1.5705 -0.8262  0.6740
+  133SOL     C1 1981   0.336   1.215   4.250  0.7368  0.4736  0.1665
+  133SOL     C2 1982   0.380   1.303   4.135 -0.3573  0.8195  0.2655
+  133SOL     C3 1983   0.341   1.436   4.127  0.1577  0.3517 -0.4371
+  133SOL     C4 1984   0.393   1.518   4.023 -0.3523 -0.3767  0.1395
+  133SOL     C5 1985   0.485   1.465   3.925  0.2172 -0.1692 -0.3091
+  133SOL     C6 1986   0.527   1.335   3.936  0.2519  0.4253  0.4842
+  133SOL     C7 1987   0.476   1.251   4.037  0.3780 -0.3204  0.1811
+  133SOL     H8 1988   0.261   1.142   4.215 -0.8581  1.7863  0.7395
+  133SOL     H9 1989   0.425   1.170   4.301 -0.0539 -2.4535 -0.8288
+  133SOL    H10 1990   0.281   1.278   4.324 -0.4384 -1.2412  0.8109
+  133SOL    H11 1991   0.268   1.460   4.203  1.5627  1.2760  0.6449
+  133SOL    H12 1992   0.375   1.624   4.017 -1.2194 -0.6043 -1.6614
+  133SOL    H13 1993   0.528   1.530   3.851  1.9888 -0.1157  0.7024
+  133SOL    H14 1994   0.591   1.295   3.858 -0.5813  1.6432 -0.8533
+  133SOL    H15 1995   0.518   1.155   4.058 -0.2743 -1.2369 -2.3488
+  134SOL     C1 1996   1.775   2.678   2.740 -0.0481 -0.3790 -0.1420
+  134SOL     C2 1997   1.731   2.587   2.846  0.3205  0.2207  0.3143
+  134SOL     C3 1998   1.732   2.623   2.987 -0.6250  0.1552  0.1043
+  134SOL     C4 1999   1.700   2.540   3.089  0.1394  0.5295  0.1931
+  134SOL     C5 2000   1.677   2.399   3.059 -0.1413 -0.6426 -0.4554
+  134SOL     C6 2001   1.689   2.358   2.923 -0.2459 -0.1576 -0.3786
+  134SOL     C7 2002   1.706   2.449   2.819 -0.1793 -0.1989 -0.0136
+  134SOL     H8 2003   1.744   2.785   2.747  3.1252  0.8343 -2.2515
+  134SOL     H9 2004   1.885   2.688   2.749 -0.1011  0.3234 -0.2070
+  134SOL    H10 2005   1.746   2.646   2.637  0.6860  0.3095 -0.5749
+  134SOL    H11 2006   1.775   2.718   3.014 -0.5555  0.3972 -0.8505
+  134SOL    H12 2007   1.708   2.575   3.191  2.1698 -0.2272  0.3281
+  134SOL    H13 2008   1.658   2.325   3.135 -2.3716  0.7919  0.4960
+  134SOL    H14 2009   1.684   2.252   2.902  0.2799 -0.4772  0.9445
+  134SOL    H15 2010   1.706   2.413   2.717 -1.4697  1.5198 -0.6687
+  135SOL     C1 2011   4.041   0.073   4.035  0.0724 -0.2872  0.1489
+  135SOL     C2 2012   4.147   0.070   4.139 -0.1278  0.1020  0.0172
+  135SOL     C3 2013   4.125   0.118   4.266  0.3405 -0.0324  0.5316
+  135SOL     C4 2014   4.223   0.135   4.364 -0.2291 -0.6344  0.1462
+  135SOL     C5 2015   4.345   0.100   4.335 -0.6097  0.2519 -0.6719
+  135SOL     C6 2016   4.377   0.039   4.209  0.0053  0.5010 -0.4865
+  135SOL     C7 2017   4.270   0.013   4.114  0.3304 -0.9599  0.2136
+  135SOL     H8 2018   4.075   0.039   3.935 -0.1432 -2.8722  0.8908
+  135SOL     H9 2019   3.961   0.001   4.063 -0.0269 -0.3136 -0.1818
+  135SOL    H10 2020   4.011   0.179   4.020 -0.5339 -0.5750 -0.8205
+  135SOL    H11 2021   4.032   0.167   4.290 -0.4412 -0.6338 -1.1569
+  135SOL    H12 2022   4.185   0.177   4.456  1.0288 -2.0891  1.3894
+  135SOL    H13 2023   4.429   0.109   4.403  0.3795  0.9584 -1.9423
+  135SOL    H14 2024   4.477   0.014   4.176  1.1041  1.8576  1.5359
+  135SOL    H15 2025   4.288  -0.027   4.015 -0.7799  0.7718 -0.7323
+  136SOL     C1 2026   4.206   3.617   1.087  0.3117 -0.5552 -1.1471
+  136SOL     C2 2027   4.201   3.551   0.955 -0.5244 -0.6946  0.1655
+  136SOL     C3 2028   4.181   3.615   0.834  0.0902  0.4068  0.1368
+  136SOL     C4 2029   4.199   3.550   0.711  0.8259  0.4697 -0.3859
+  136SOL     C5 2030   4.239   3.417   0.703 -0.1311  0.4482 -0.2632
+  136SOL     C6 2031   4.248   3.353   0.829 -0.1674 -0.0112  0.0093
+  136SOL     C7 2032   4.244   3.421   0.953 -0.3211 -0.1601  0.3266
+  136SOL     H8 2033   4.303   3.671   1.089  0.9805 -1.6315 -2.5774
+  136SOL     H9 2034   4.119   3.685   1.104  0.2927 -0.8586  0.0742
+  136SOL    H10 2035   4.220   3.548   1.173  1.5834 -0.5421 -1.3279
+  136SOL    H11 2036   4.156   3.720   0.839  2.2310  1.0463 -1.3901
+  136SOL    H12 2037   4.188   3.612   0.623  0.2248 -0.3219 -0.8931
+  136SOL    H13 2038   4.261   3.371   0.607 -0.2006  1.0513 -0.5759
+  136SOL    H14 2039   4.284   3.251   0.829  1.8777  0.6073  2.2199
+  136SOL    H15 2040   4.268   3.365   1.042  2.8325 -0.9560 -0.8966
+  137SOL     C1 2041   3.537   1.302   1.299 -0.4518 -0.0167 -0.8005
+  137SOL     C2 2042   3.424   1.364   1.229  0.1810 -0.2696 -0.3878
+  137SOL     C3 2043   3.437   1.412   1.094  0.1660 -0.0018 -0.4079
+  137SOL     C4 2044   3.326   1.457   1.018  0.2712  0.1268 -0.3432
+  137SOL     C5 2045   3.199   1.458   1.081  0.8988 -0.4864  0.0167
+  137SOL     C6 2046   3.184   1.413   1.212 -1.0966  0.9346  0.2836
+  137SOL     C7 2047   3.294   1.373   1.286  0.6333  0.9369  1.0546
+  137SOL     H8 2048   3.583   1.387   1.355 -0.1549  2.1817 -4.0439
+  137SOL     H9 2049   3.488   1.221   1.357 -2.1710  0.9821 -0.7803
+  137SOL    H10 2050   3.613   1.258   1.231  1.8222  0.9262  0.9982
+  137SOL    H11 2051   3.535   1.420   1.049  0.3002 -0.4071 -0.2039
+  137SOL    H12 2052   3.348   1.492   0.918 -0.2192 -0.7897 -0.7863
+  137SOL    H13 2053   3.114   1.499   1.030 -0.6973 -0.8052  2.2687
+  137SOL    H14 2054   3.091   1.424   1.266 -0.7834  1.1564  0.7811
+  137SOL    H15 2055   3.282   1.333   1.386  0.0237 -1.9787 -0.0697
+  138SOL     C1 2056   4.061   1.326   3.116  0.2040 -1.1248 -0.3405
+  138SOL     C2 2057   4.102   1.358   2.965  0.6276  0.2850 -0.7733
+  138SOL     C3 2058   4.196   1.452   2.939 -0.2986 -0.6552 -0.2279
+  138SOL     C4 2059   4.260   1.453   2.811  0.5230 -0.1925  0.4842
+  138SOL     C5 2060   4.217   1.370   2.706  0.2667  0.7012 -0.2362
+  138SOL     C6 2061   4.115   1.277   2.735 -0.1375  0.3216 -0.6057
+  138SOL     C7 2062   4.059   1.271   2.865 -0.6126  0.2595  0.2015
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+  138SOL     H9 2064   4.156   1.332   3.174  0.3031  2.5975 -0.6256
+  138SOL    H10 2065   3.998   1.405   3.163  0.4392 -1.3975  0.4387
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+  138SOL    H12 2067   4.344   1.517   2.787 -0.0616  0.4082 -0.0188
+  138SOL    H13 2068   4.264   1.376   2.609 -0.6843  0.1541 -0.7449
+  138SOL    H14 2069   4.080   1.204   2.664  0.9977 -0.1227 -0.7327
+  138SOL    H15 2070   3.978   1.202   2.882 -0.5131 -0.1572 -0.9739
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+  139SOL     C3 2073   2.976   1.067   0.804  0.1202  0.8655 -0.1951
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+  139SOL     C5 2075   3.069   1.107   0.587  0.3150 -0.3592 -0.0349
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+  139SOL     C7 2077   2.953   1.289   0.711  0.4067 -0.2181 -0.4466
+  139SOL     H8 2078   2.784   1.182   0.971  1.1657 -1.1944 -1.2793
+  139SOL     H9 2079   2.945   1.247   1.018  0.0939  1.8765  0.3865
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+  139SOL    H11 2081   2.956   0.997   0.884  1.8662  0.5175 -0.0035
+  139SOL    H12 2082   3.072   0.913   0.690  0.4990 -0.6454 -4.0217
+  139SOL    H13 2083   3.123   1.071   0.501  0.1677  1.3195 -0.8733
+  139SOL    H14 2084   3.051   1.307   0.520  0.3558 -0.6267  0.0592
+  139SOL    H15 2085   2.922   1.392   0.713 -0.1410 -0.3270 -1.7024
+  140SOL     C1 2086   0.618   4.370   4.497 -0.4659 -0.1394 -0.3978
+  140SOL     C2 2087   0.652   4.232   4.533 -0.0283 -0.1095  0.7921
+  140SOL     C3 2088   0.635   4.126   4.444  0.1231 -0.0038  0.1148
+  140SOL     C4 2089   0.673   3.995   4.476 -0.0406 -0.1818 -0.2993
+  140SOL     C5 2090   0.709   3.969   4.613 -0.7616 -0.3910  0.1668
+  140SOL     C6 2091   0.725   4.075   4.707 -0.2129 -0.0361 -0.2000
+  140SOL     C7 2092   0.699   4.203   4.660 -0.6039 -0.0418  0.4083
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+  140SOL    H11 2096   0.590   4.150   4.349 -0.1555 -1.2752 -0.0978
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+  506SOL    H14 7589   2.947   1.666   3.312 -0.7576  1.2265 -1.3878
+  506SOL    H15 7590   3.139   1.651   3.471 -1.0178  0.6637  2.1370
+  507SOL     C1 7591   1.569   2.107   0.207  0.5576 -0.3317  1.0600
+  507SOL     C2 7592   1.667   2.189   0.282 -0.8591  0.1523 -0.1809
+  507SOL     C3 7593   1.763   2.124   0.367  0.1776  0.6510  0.5270
+  507SOL     C4 7594   1.857   2.197   0.431 -0.4260  0.5542  0.2089
+  507SOL     C5 7595   1.875   2.333   0.413  1.0281 -0.8462  0.9104
+  507SOL     C6 7596   1.788   2.396   0.324 -0.1034  0.1830 -0.3951
+  507SOL     C7 7597   1.689   2.329   0.258  0.5399 -0.1696  0.5180
+  507SOL     H8 7598   1.472   2.104   0.261 -1.2701  2.9358 -1.6099
+  507SOL     H9 7599   1.560   2.151   0.105 -0.0523 -1.8056  0.4324
+  507SOL    H10 7600   1.610   2.004   0.205  1.1516 -0.1484  2.2847
+  507SOL    H11 7601   1.752   2.021   0.399  0.9796  0.9156  1.6814
+  507SOL    H12 7602   1.926   2.146   0.497 -1.4839  1.0450  1.7567
+  507SOL    H13 7603   1.939   2.384   0.484 -1.2950  1.8378  1.2257
+  507SOL    H14 7604   1.791   2.504   0.317 -1.5299  0.6271  3.4653
+  507SOL    H15 7605   1.612   2.390   0.213 -0.0155  2.0774  4.1681
+  508SOL     C1 7606   2.072   0.877   0.738  0.8113 -0.1516  0.1857
+  508SOL     C2 7607   1.990   0.936   0.845 -0.0080 -0.1946  0.6238
+  508SOL     C3 7608   1.929   1.058   0.815 -0.3602 -0.2489  0.4033
+  508SOL     C4 7609   1.845   1.114   0.906 -0.1760 -0.3810 -0.1873
+  508SOL     C5 7610   1.823   1.060   1.037 -0.6313  0.4623  0.0257
+  508SOL     C6 7611   1.879   0.933   1.060 -0.3870  0.0624  0.3152
+  508SOL     C7 7612   1.969   0.872   0.965  0.5837  0.8783 -0.4339
+  508SOL     H8 7613   2.010   0.860   0.647 -1.2383  0.9548  1.2923
+  508SOL     H9 7614   2.172   0.925   0.731 -0.2063  1.9595 -0.9166
+  508SOL    H10 7615   2.087   0.774   0.777  1.1790 -0.1991 -0.0660
+  508SOL    H11 7616   1.952   1.115   0.726  2.5296 -2.5033 -0.4413
+  508SOL    H12 7617   1.806   1.213   0.887  0.2247 -0.4456 -1.4833
+  508SOL    H13 7618   1.788   1.122   1.118 -1.2736  1.5305 -1.0402
+  508SOL    H14 7619   1.868   0.885   1.157  1.2433  0.4502  0.7226
+  508SOL    H15 7620   2.015   0.778   0.989 -1.1212 -0.1368 -0.9487
+  509SOL     C1 7621   4.061   1.530   0.750  0.0875 -1.0139 -0.5042
+  509SOL     C2 7622   3.983   1.482   0.869  0.5667 -0.1051 -0.0422
+  509SOL     C3 7623   3.978   1.560   0.984 -0.7570  0.0487 -0.1485
+  509SOL     C4 7624   3.900   1.517   1.091  0.4653 -0.3665  0.5557
+  509SOL     C5 7625   3.829   1.399   1.086  0.0890  0.1751 -0.6004
+  509SOL     C6 7626   3.832   1.317   0.967  0.2684 -0.1880  0.4501
+  509SOL     C7 7627   3.906   1.362   0.858  0.0982 -0.2897  0.1489
+  509SOL     H8 7628   4.025   1.634   0.735  1.1082 -0.4572  0.7040
+  509SOL     H9 7629   4.170   1.525   0.771  0.0256 -1.4970 -0.2835
+  509SOL    H10 7630   4.028   1.470   0.663 -1.8341 -1.8326  0.7337
+  509SOL    H11 7631   4.048   1.643   0.987  0.4499 -0.9100 -0.6817
+  509SOL    H12 7632   3.893   1.572   1.184 -0.2030 -1.1309  0.9711
+  509SOL    H13 7633   3.769   1.369   1.170 -0.2269 -0.2574 -0.9703
+  509SOL    H14 7634   3.770   1.229   0.970  0.4401 -0.4333 -1.5677
+  509SOL    H15 7635   3.913   1.300   0.769  1.2371 -0.5754  0.4197
+  510SOL     C1 7636   2.556   1.542   1.599  0.5126  0.1920 -0.5271
+  510SOL     C2 7637   2.677   1.464   1.554 -0.4955 -0.4595 -0.0497
+  510SOL     C3 7638   2.664   1.322   1.528 -0.6096 -0.3263 -0.0613
+  510SOL     C4 7639   2.780   1.245   1.488 -0.7997 -0.5518  0.1167
+  510SOL     C5 7640   2.898   1.317   1.462  0.2095 -0.2508  0.4384
+  510SOL     C6 7641   2.908   1.451   1.482  0.2275  0.3773 -0.4855
+  510SOL     C7 7642   2.793   1.526   1.520 -0.4557  0.2795  0.1262
+  510SOL     H8 7643   2.571   1.650   1.621 -2.5386  0.5409  0.2419
+  510SOL     H9 7644   2.480   1.524   1.520  0.3380  1.9441 -0.8059
+  510SOL    H10 7645   2.522   1.501   1.696 -2.0586  2.6600 -0.2742
+  510SOL    H11 7646   2.567   1.280   1.549 -0.3836 -0.3272  1.0367
+  510SOL    H12 7647   2.779   1.138   1.473  2.1054 -0.5136 -0.7281
+  510SOL    H13 7648   2.982   1.258   1.427  1.7511  1.5671  0.9453
+  510SOL    H14 7649   2.997   1.510   1.470  0.6562 -0.0082  0.6682
+  510SOL    H15 7650   2.800   1.631   1.547  1.6308  0.3264 -0.3736
+  511SOL     C1 7651   0.214   4.191   3.625  0.1334  0.0231  1.0287
+  511SOL     C2 7652   0.178   4.214   3.480 -0.0269  0.2304 -0.1736
+  511SOL     C3 7653   0.103   4.114   3.422 -0.1658  0.0089 -0.1264
+  511SOL     C4 7654   0.067   4.120   3.287 -0.1150 -0.0391 -0.8623
+  511SOL     C5 7655   0.128   4.212   3.199  0.0549 -0.3977 -0.0043
+  511SOL     C6 7656   0.203   4.313   3.255 -0.4689  0.0097 -0.0120
+  511SOL     C7 7657   0.228   4.314   3.393 -0.3425 -0.2950  0.3591
+  511SOL     H8 7658   0.261   4.284   3.665 -0.2638  0.6750  0.0266
+  511SOL     H9 7659   0.125   4.168   3.687 -0.6750  1.2524  0.3772
+  511SOL    H10 7660   0.280   4.102   3.623 -0.9768 -0.8569 -2.1259
+  511SOL    H11 7661   0.063   4.039   3.489 -2.3718  0.5399 -0.7721
+  511SOL    H12 7662  -0.007   4.047   3.256 -0.9745  0.0683  0.8107
+  511SOL    H13 7663   0.096   4.215   3.096 -0.6068  2.3274  0.1923
+  511SOL    H14 7664   0.252   4.374   3.180 -0.4054 -1.4042 -1.1737
+  511SOL    H15 7665   0.290   4.395   3.427 -0.0598 -0.4589  0.2436
+  512SOL     C1 7666   3.390   0.782   2.416 -0.1922 -0.2599  0.4280
+  512SOL     C2 7667   3.425   0.830   2.554 -0.0332 -0.1987 -0.6614
+  512SOL     C3 7668   3.520   0.930   2.584  0.0430 -0.4516  0.1068
+  512SOL     C4 7669   3.549   0.957   2.717 -0.4633 -0.4029 -0.7812
+  512SOL     C5 7670   3.473   0.900   2.821  0.4143  0.0428  0.1979
+  512SOL     C6 7671   3.365   0.812   2.788 -0.4488 -0.1099  0.0430
+  512SOL     C7 7672   3.351   0.772   2.655 -0.8095 -0.1279 -0.4117
+  512SOL     H8 7673   3.280   0.773   2.404 -0.3323 -0.6245  1.8470
+  512SOL     H9 7674   3.425   0.854   2.338 -0.9123  1.2027  1.4112
+  512SOL    H10 7675   3.437   0.683   2.398 -1.4366 -0.9775  1.0493
+  512SOL    H11 7676   3.573   0.979   2.504 -0.6710  0.8994  0.4333
+  512SOL    H12 7677   3.626   1.025   2.751  0.6683 -2.0203 -0.0475
+  512SOL    H13 7678   3.484   0.937   2.921  0.9428  0.2423  0.0696
+  512SOL    H14 7679   3.306   0.775   2.870 -0.0598  0.4365  0.5842
+  512SOL    H15 7680   3.285   0.693   2.623  0.3244 -1.2129 -0.1268
+   4.52263   4.52263   4.52263
diff --git a/mdpow/top/charmm36-mar2019.ff/1tol.itp b/mdpow/top/charmm36-mar2019.ff/1tol.itp
new file mode 100644
index 00000000..0176c060
--- /dev/null
+++ b/mdpow/top/charmm36-mar2019.ff/1tol.itp
@@ -0,0 +1,133 @@
+; Created by cgenff_charmm2gmx.py
+
+[ moleculetype ]
+; Name			   nrexcl
+SOL				 3
+
+[ atoms ]
+;	 nr		  type	resnr residue  atom   cgnr	   charge		mass  typeB    chargeB		massB
+; residue	 1 SOL rtp SOL q	qsum
+     1      CG331      1 SOL     C1      1     -0.264     12.011   ;
+     2     CG2R61      1 SOL     C2      2      0.028     12.011   ;
+     3     CG2R61      1 SOL     C3      3     -0.114     12.011   ;
+     4     CG2R61      1 SOL     C4      4     -0.133     12.011   ;
+     5     CG2R61      1 SOL     C5      5     -0.115     12.011   ;
+     6     CG2R61      1 SOL     C6      6     -0.133     12.011   ;
+     7     CG2R61      1 SOL     C7      7     -0.114     12.011   ;
+     8       HGA3      1 SOL     H8      8      0.090      1.008   ;
+     9       HGA3      1 SOL     H9      9      0.090      1.008   ;
+    10       HGA3      1 SOL    H10     10      0.090      1.008   ;
+    11      HGR61      1 SOL    H11     11      0.115      1.008   ;
+    12      HGR61      1 SOL    H12     12      0.115      1.008   ;
+    13      HGR61      1 SOL    H13     13      0.115      1.008   ;
+    14      HGR61      1 SOL    H14     14      0.115      1.008   ;
+    15      HGR61      1 SOL    H15     15      0.115      1.008   ;
+
+[ bonds ]
+;	ai	  aj funct			  c0			c1			  c2			c3
+    1     9	 1
+    1     2	 1
+    1    10	 1
+    1     8	 1
+    2     3	 1
+    2     7	 1
+    3    11	 1
+    3     4	 1
+    4    12	 1
+    4     5	 1
+    5    13	 1
+    5     6	 1
+    6    14	 1
+    6     7	 1
+    7    15	 1
+
+[ pairs ]
+;	ai	  aj funct			  c0			c1			  c2			c3
+    1    11	 1
+    1     4	 1
+    1     6	 1
+    1    15	 1
+    2    12	 1
+    2     5	 1
+    2    14	 1
+    3     6	 1
+    3     8	 1
+    3     9	 1
+    3    10	 1
+    3    13	 1
+    3    15	 1
+    4    14	 1
+    4     7	 1
+    5    11	 1
+    5    15	 1
+    6    12	 1
+    7     8	 1
+    7     9	 1
+    7    10	 1
+    7    11	 1
+    7    13	 1
+   11    12	 1
+   12    13	 1
+   13    14	 1
+   14    15	 1
+
+[ angles ]
+;	ai	  aj	ak funct			c0			  c1			c2			  c3
+    9     1     2	5
+    9     1    10	5
+    9     1     8	5
+    2     1    10	5
+    2     1     8	5
+   10     1     8	5
+    1     2     3	5
+    1     2     7	5
+    3     2     7	5
+    2     3    11	5
+    2     3     4	5
+   11     3     4	5
+    3     4    12	5
+    3     4     5	5
+   12     4     5	5
+    4     5    13	5
+    4     5     6	5
+   13     5     6	5
+    5     6    14	5
+    5     6     7	5
+   14     6     7	5
+    2     7     6	5
+    2     7    15	5
+    6     7    15	5
+
+[ dihedrals ]
+;	ai	  aj	ak	  al funct			  c0			c1			  c2			c3			  c4			c5
+    9     1     2     3	 9
+    9     1     2     7	 9
+   10     1     2     3	 9
+   10     1     2     7	 9
+    8     1     2     3	 9
+    8     1     2     7	 9
+    1     2     3    11	 9
+    1     2     3     4	 9
+    7     2     3    11	 9
+    7     2     3     4	 9
+    1     2     7     6	 9
+    1     2     7    15	 9
+    3     2     7     6	 9
+    3     2     7    15	 9
+    2     3     4    12	 9
+    2     3     4     5	 9
+   11     3     4    12	 9
+   11     3     4     5	 9
+    3     4     5    13	 9
+    3     4     5     6	 9
+   12     4     5    13	 9
+   12     4     5     6	 9
+    4     5     6    14	 9
+    4     5     6     7	 9
+   13     5     6    14	 9
+   13     5     6     7	 9
+    5     6     7     2	 9
+    5     6     7    15	 9
+   14     6     7     2	 9
+   14     6     7    15	 9
+


Test patch:
diff --git a/mdpow/tests/test_forcefields.py b/mdpow/tests/test_forcefields.py
index 959b1061..5e95be83 100644
--- a/mdpow/tests/test_forcefields.py
+++ b/mdpow/tests/test_forcefields.py
@@ -127,7 +127,7 @@ def test_get_solvent_wetoctanol(self, forcefield):
         assert (mdpow.forcefields.get_solvent_model(model, forcefield=forcefield) is
                 mdpow.forcefields.GROMACS_SOLVENT_MODELS[forcefield][model])
 
-    @pytest.mark.parametrize("forcefield", ['OPLS-AA', 'AMBER'])
+    @pytest.mark.parametrize("forcefield", ['OPLS-AA', 'CHARMM', 'AMBER'])
     def test_get_solvent_toluene(self, forcefield):
         model = 'toluene'
         assert (mdpow.forcefields.get_solvent_model(model, forcefield=forcefield) is