[gmx-users] energy minimization problem
jalemkul at vt.edu
Fri May 15 03:50:50 CEST 2015
On 5/14/15 9:47 PM, Ming Tang wrote:
> Dear Justin,
> I saw it in the terminal.
> Potential Energy = -6.3682131e+05
> Maximum force = 1.8876091e+02 on atom 1147
> Norm of force = 3.1155257e+00
> But, how can I further minimize my protein?
Minimization is not your problem. Post a full .mdp file of the run that is failing.
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