[gmx-users] regarding confout.gro
jalemkul at vt.edu
Wed Oct 15 13:36:58 CEST 2014
On 10/15/14 6:25 AM, RINU KHATTRI wrote:
> hello justin
> i have been visualized the file of confout.gro file in vmd and the
> position of protein and ligand is ok i know i have to analyze all the
> parameters like energy and rmsd is it sufficient to extend my
> simulation or which file i have to visualized
The decision on whether or not to extend the simulation depends on the
scientific questions being asked, and whether or not analysis of relevant
quantities leads to you conclude that additional time is needed. Visualization
of any single snapshot will not tell you this.
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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