[gmx-users] Question on energygrps setting
devargyachakraborty.kgp at gmail.com
Thu May 7 16:50:07 CEST 2020
Suppose my system contains an anion a cation and water and I have done an
nvt simulation.after the completion I want to see the energy profile of the
individual groups like the cation or the anion etc. Can anybody guide me
how to use the energy grps option in analysing that.
On Thu 7 May, 2020, 5:48 PM Justin Lemkul, <jalemkul at vt.edu> wrote:
> On 5/6/20 6:31 PM, Lei Qian wrote:
> > Dear users,
> > I know interaction energy calculation is carried out via energygrps
> > 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.
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> jalemkul at vt.edu | (540) 231-3129
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