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