[gmx-users] Potential energy

Justin Lemkul jalemkul at vt.edu
Sun Feb 21 21:20:15 CET 2016

On 2/21/16 3:15 PM, mohammad r wrote:
> Hi everybody,
> Is it correct to say the potential energy after energyminimization should be negative and in the order of 105-106 ?according to gromacs tutorial:
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/05_EM.html

As a broad generalization, but strictly speaking, that's not always true.  A 
comparable protein in a similarly sized box will probably have something on that 
order, but that is by no means an absolute rule.



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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