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

Justin Lemkul jalemkul at vt.edu
Sat May 2 18:31:36 CEST 2015

On 5/2/15 12:27 PM, Jashimuddin Ashraf wrote:
> Dear Gromacs users,
> I was wondering if it is possible to give an initial velocity to any group
> of atoms in GROMACS? I went through the manual but could not find any
> suitable solution to it. Is the parameters related to "Velocity generation"
> in the .mdp file somehow related to this?

No, those options are only for specifying whether or not random velocities 
should be generated.

Velocities are read from .trr, .cpt, or .gro files.  Writing the desired 
velocities in the .gro is likely the easiest approach.



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