[gmx-users] non-bonded sigma for amino nitrogen–carboxylate oxygen interactions in OPLSAA in GROMACS

[Mark Abraham]

Hi,

Different force fields work differently and thus are implemented
differently. Look at oplsaa.ff/ffnonbonded.itp and you will see that sigma
is a property of the atomtype

Mark

On Wed, Jun 21, 2017 at 4:16 PM gozde ergin <gozdeeergin at gmail.com> wrote:

> Dear users,
>
> I am trying to change the sigma value of amino nitrogen–carboxylate oxygen
> interactions in OPLSAA in GROMACS.
> However I have difficulties to understand which parameter i should change
> in ffnonbonded.itp file?
> I am looking something like [ nonbond_params ] section however it is not
> exist in ffnonbonded.itp?
> Any help would be appreciated.
>
> Thanks in advance.
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