[gmx-users] Electrostatic energy between two groups of atoms

[Justin Lemkul]

On 9/23/14 7:36 AM, h.alizadeh at znu.ac.ir wrote:
> Dear users,
> Can we calculate electrostatic energy between two groups of atoms in
> GROMACS?

energygrps in the .mdp file.

Whether or not that quantity means anything (if using PME, for instance) is 
another matter and depends to some extent on the size of the group(s) in question.

-Justin

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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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