[gmx-users] How to calculate protein-surface interaction energy

Justin Lemkul jalemkul at vt.edu
Thu Oct 16 16:49:37 CEST 2014

On 10/16/14 10:47 AM, James Lord wrote:
> Hi Justin,
> Thanks, the .mdp is the same as your tutorial for lysozyme, Can you explain
> a bit more what to do? if I want to have total energy= vdw and
> electrostatic?

energygrps = Protein Surface

or whatever the names should be.



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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