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Subject: RE: [NWCHEM] question about topology file and "error on integrated density"
Date: Wed, 15 Nov 2006 12:21:50 -0800
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Thread-Topic: [NWCHEM] question about topology file and "error on integrated density"
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From: "Valiev, Marat" <marat.valiev@pnl.gov>
To: "JunJun Liu" <ljjlp03@gmail.com>, <nwchem-users@emsl.pnl.gov>
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1) Topology has no coordinate information, just the parameters of
interaction that will be affected if QM region definition was changed.
In your case and 99.9% of all QM/MM calculations topology file should
remain the same for a given reaction process

2) Convergence of DFT part of calculations depends on many factors and
may sometime
take few iterations. I do not see anything particularly wrong with your
output here.

Marat Valiev, Ph.D.
Senior Research Scientist
Molecular Sciences Software Group (NWChem)
marat.valiev@pnl.gov
 
-----Original Message-----
From: owner-nwchem-users@emsl.pnl.gov
[mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of JunJun Liu
Sent: Wednesday, November 15, 2006 11:42 AM
To: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] question about topology file and "error on integrated
density"

Dear sir,

     Now I am doing QM/MM calculation with NWChem.  I am studying an
enzymatic reaction pathways and I have found some intermediates and
transition state. I have two questions:

(1)   If the QM and MM region selected are the same for those  
intermediates and transition states, whether should their topology file
be the same as each other? Could you please me tell me the meaning of
every data  in topology file?

(2) I am doing  single point energy calculation for QM/MM system, but
the results are as follows: whether does the result show that it can't
be converged for this single point energy calculation?

  d= 0,ls=0.5,diis    73  -4733.8015833553 -2.33D-04  2.82D-03  2.69D-03

69958.5
  Bq nuclear interaction energy is  -243.751065703780
  WARNING: error on integrated density =  0.15D-05
  greater than required accuracy of  0.10D-05

  d= 0,ls=0.5,diis    74  -4733.8017876139 -2.04D-04  3.55D-03  2.91D-03

70916.1
  Bq nuclear interaction energy is  -243.751065703780
  WARNING: error on integrated density =  0.15D-05
  greater than required accuracy of  0.10D-05

  d= 0,ls=0.5,diis    75  -4733.8019684659 -1.81D-04  2.85D-03  3.39D-03

71870.3
  Bq nuclear interaction energy is  -243.751065703780
  WARNING: error on integrated density =  0.15D-05
  greater than required accuracy of  0.10D-05

  d= 0,ls=0.5,diis    76  -4733.8021733442 -2.05D-04  1.16D-03  3.46D-03

72821.9
  Bq nuclear interaction energy is  -243.751065703780
  WARNING: error on integrated density =  0.15D-05
  greater than required accuracy of  0.10D-05

  d= 0,ls=0.5,diis    77  -4733.8023856860 -2.12D-04  2.19D-03  3.25D-03

73778.0
  Bq nuclear interaction energy is  -243.751065703780

--
JunJun Liu

College of Chemistry
Central China Normal University
WuHan   430079
P.R. China