[gmx-users] potential energy
jalemkul at vt.edu
Sun Jan 11 15:55:31 CET 2015
On 1/11/15 9:01 AM, mah maz wrote:
> Hi Justin,
> That's right in the .edr I have more than these 4 terms, I just mentioned
> the terms related to energy of the system.The output file is a large one
Those aren't the only terms related to the energy, and "conserved energy" is
actually a thermostat term that isn't really relevant here when discussing the
potential. Many of the terms in the .edr contribute to the potential energy
(because that's the definition of how force fields work), hence why I suggested
that you look into them in more detail.
> not in a proper format to be sent, but can be attached if possible.
> That was a great deal of help up to this point.
> Thank you very much!
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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