[gmx-users] conserved energy

Justin Lemkul jalemkul at vt.edu
Fri May 22 22:19:41 CEST 2015

On 5/22/15 11:56 AM, Ahmet Yıldırım wrote:
> Dear users,
> The total energy obtained from the .edr file is the sum of potential and
> kinetic energy of system. But there is not any information about conserved
> energy in manual. Maybe I couldn't find it.
> I am looking for answers of the following questions:
> -Which energy contributions/terms does the conserved energy include?
> -How I get individual contributions (like constrains' contribution) to the
> conserved energy?





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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