[gmx-users] Energy plots for specific atoms/selections

[Bratin Kumar Das]

Hi
    In this regard you have to follow the protein-ligand tutorial given by
Dr lemkul. In mdp file you can mention the atoms of your interest and rerun
the existing .xtc file...

On Sat 1 Feb, 2020, 4:54 AM Daniel Burns, <dburns at iastate.edu> wrote:

> Hi,
>
> I want to get an xvg file that will show me the LJ, Coulomb, and dihedral
> energies on a specific set of atoms.  I've tried passing a .dat file with
> the groups of atoms from gmx select to gmx enemat but I get an error
> message saying that I must not have included those groups in my mdp file.
> How do I incorporate them into my mdp file if I don't want specific mdp
> options to work on them?
>
> I cannot figure out how to retrieve the data on my groups of interest. I've
> tried -rerun and included an index of the atoms of interest as well
>
> If anybody has a detailed explanation, I would be grateful.
>
> Thank you,
>
> Dan
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