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

[Mark Abraham]

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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