[gmx-users] energygrps

Justin Lemkul jalemkul at vt.edu
Sat Feb 13 23:46:22 CET 2016

On 2/13/16 5:43 PM, Alexander Alexander wrote:
> Dear Gromacs user,
> By using
> "energygrps = A SOL"
> We can have SR-NB potential energies between "SOL"-"A" in the energy file,
> now suppose that there are three elements with different population in our
> system like "A", "B" and "SOL", my question is that what should I
> write as "energygrps"
> if the SR-NB energies between "(AB)" and "SOL" are required to know? not
> "A"-"SOL" interaction and "B"-"SOL" interaction separately.

Then you need an index group that defines AB and energygrps = AB SOL.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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