[gmx-users] potential energy

Justin Lemkul 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!
> Regards,
> Mah


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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