[gmx-users] Giving an initial velocity to a group of atoms
jalemkul at vt.edu
Thu May 14 18:44:00 CEST 2015
On 5/14/15 9:12 AM, Jashimuddin Ashraf wrote:
> <<<<<<<< Please ignore my previous message. >>>>>>>>
> Thanks again for your reply Dr. Lemkul. My files are uploaded here.
You're generating velocities (gen_vel = yes). That completely defeats the
purpose of specifying velocities. Also note that using a finite cutoff for
Coulombic interactions is not generally sound.
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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