[gmx-users] calculating pairwise interactions

Mark Abraham mark.j.abraham at gmail.com
Sun Apr 15 13:23:26 CEST 2018


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.


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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