[gmx-users] Question on energygrps setting

Justin Lemkul jalemkul at vt.edu
Thu May 7 14:18:14 CEST 2020

On 5/6/20 6:31 PM, Lei Qian wrote:
> Dear users,
> I know interaction energy calculation is carried out via energygrps setting
> in mdp file.
> Because free energy-related settings do not include this energygrps
> setting, so I think this energygrps setting may NOT be related to free
> energy settings.
> Could I ask whether my idea is correct or not?

The two have nothing to do with one another. In general, energygrps 
shouldn't be used during an MD simulation anyway, and should be treated 
as an analysis method.



Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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