[gmx-users] potential energy

Justin Lemkul jalemkul at vt.edu
Sat Jan 10 22:31:27 CET 2015

On 1/10/15 4:22 PM, mah maz wrote:
> I see! You are right. But my system is a nanotube not in gas phase. Is it
> possible in this case?

Nanotube in some solvent?  What do the various energy components show you? 
Remember, it's all additive, so you should be able to easily identify which 
terms are large and/or positive.



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


More information about the gromacs.org_gmx-users mailing list