[gmx-users] [ dihedraltypes ]
mark.abraham at anu.edu.au
Mon Jun 28 01:07:54 CEST 2010
----- Original Message -----
From: akram gorji <lotus6150 at gmail.com>
Date: Sunday, June 27, 2010 6:56
Subject: [gmx-users] [ dihedraltypes ]
To: gmx-users <gmx-users at gromacs.org>
> Hi everyone
> According to OPLS-AA force field, I want to complete
> section of [
> dihedraltypes ] in ff… bon.itp between 4 atoms (carbonyl C
> , Benzene
> C , Benzene C , Benzene H ) and also (carbonyl C , Benzene
> C ,
> Benzene C , Benzene C )for the structure of Benzoic acid .
> Can you
> help me? Thank you
You'll need to do some homework in the forcefield files to find out the OPLS/AA atom types for these atoms, and whether any of the existing dihedral types are appropriate here.
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