[gmx-users] Interaction energies between atoms

[Quyen Vu]

As Mark mention, I also don't know what would I learn from its value but if
you want, you can define two groups, each group contains the index of the
atom that you want to calculate. In .mdp file, add this line: energygrps =
NAME_OF_GROUP_1 NAME_OF_GROUP_2

On Fri, Feb 15, 2019 at 10:36 AM Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> How would you define that interaction energy? What would you learn from its
> value?
>
> Mark
>
> On Fri, 15 Feb 2019 at 02:26 Sam David <samdav800 at gmail.com> wrote:
>
> > Hello GMX users,
> > I'm simulation a mixture of polymers, water, and hydrocarbons. I want to
> > calculate the interaction energies of an atom in one of the polymers with
> > another atom in the system.
> > Is there any way to do it in gromacs?
> >
> > Thank you
> > Sam
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