[gmx-users] Protein-protein interaction energy

Justin Lemkul jalemkul at vt.edu
Fri May 2 21:09:56 CEST 2014

On 5/2/14, 12:32 PM, tarak karmakar wrote:
>         Could anyone guide me to analyze protein-protein interaction energy
> in a MD trajectory?
>         I'm simulating a dimer and want to see the interaction energy
> between the two monomers.
>         Is it the same way like specifying the two chains (say residues
> 1-100 and in the other monomer residues 101-200) and then extract all the
> energy terms, add them to get the total interaction energy as a function of
> time?




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


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