[gmx-users] defining two interactions potentials for same pair of atoms

[Sahithya S Iyer]

Thanks for the reply Mark.

On Wed, Jun 14, 2017 at 4:34 AM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> On Tue, Jun 13, 2017 at 3:26 PM Sahithya S Iyer <sah2714 at gmail.com> wrote:
>
> > Hi gmx users,
> >
> > Can someone please tell me if it is possible to use two user defined
> > (non-bonded) potentials for the same pair of interaction sites.
> > For instance, if I have beads A and B, I can define non bonded
> interactions
> > as table_A_A.xvg, table_A_B.xvg, and table_B_B.xvgfor these two sites.
> But
> > what if I have divided the non-bonded interactions into say the repulsive
> > part and the attractive part and want to give them as separate input
> table
> > formats. Can this be done in gromacs ? If so, how ?
> >
>
> No, it can't. Make one table for the whole interaction between each pair of
> types, etc.
>
> If you decide later you want to observe some kind of decomposition of the
> energies of resulting configurations, use mdrun -rerun with tables that
> provide only one aspect of the interactions.
>
> Mark
>
>
> > Thanks is advance,
> > Sahithya.
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