[gmx-users] calculating pairwise interactions

[Sahithya S Iyer]

Thanks Mark !
By long range interactions value do you mean those beyond rvdw and rcoulomb
? Can I increase these cut-off and get some more interactions ?

On Sun, Apr 15, 2018 at 4:53 PM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> You can use energy groups in a tpr for a rerun, but you will not get any
> long-range contribution. Neither does any force field that I know of
> produce a useful quantity from such a calculation.
>
> Mark
>
> On Sun, Apr 15, 2018, 06:46 Sahithya S Iyer <sah2714 at gmail.com> wrote:
>
> > Hi gmx users,
> >
> > Can anyone please tell me how to get the values for pairwise interactions
> > from a gromacs trajectory. I would like to get the pairwise energy
> > interaction values (van der waal and electrostatics) for each pair.
> >
> > Thanks in advance,
> >
> > Sahithya.
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