[gmx-users] Giving an initial velocity to a group of atoms

Justin Lemkul 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.
> https://drive.google.com/file/d/0B8p1k0KkNddyVXg4UDhyNmE5Njg/view?usp=sharing

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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