[gmx-users] [ dihedraltypes ]

[Mark Abraham]

----- 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.

Mark

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