[gmx-users] Energy contribution of individual residues

Victor Rosas Garcia rosas.victor at gmail.com
Mon Jul 6 17:47:48 CEST 2015

IIRC, you do not need to redo the whole run. You can specify the new
energygrps in the mdp file and use "mdrun -rerun" to re-process the results
you already have.  Check the manual for the exact syntax.

Hope this helps


2015-07-02 23:50 GMT-05:00 Dr. Seema Mishra <seema_uoh at yahoo.com>:

> Hello Gromacs users,
> I have run several 50 ns production runs using Gromacs. Can anyone tell me
> how to calculate interaction energy of indvidual protein residues with
> ligand? I had set energygrps as "Protein LIG" (LIG for ligand). I have gone
> through the archives, but these do not tell much and say that the results
> may not be accurate, and because of shortage of time, I cannot do the
> production run again with setting energygrps for individual residues. Do
> you happen to know any other good tool?
> Thanks. ---
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