[gmx-users] About g_enemat tool

[Justin Lemkul]

On 3/29/15 6:27 AM, vidhya sankar wrote:
> Dear Justin Thank you for your previous reply
> I want to calculate interaction energies (such as Coulombic and Vandeewaal's interaction , LJ interaction ) between groups    CNT and Cyclic peptide  for that I set
> energygrps = CNT  peptide1 petide2                     in mdp file
> When i extract  energies using g_enemat (using groups.dat file)   can i get  energy of interaction between groups ?
>

You don't even need g_enemat, just g_energy.

-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 629
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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