[gmx-users] x,y,z components of forces on each atom

Justin Lemkul jalemkul at vt.edu
Tue Aug 30 14:34:46 CEST 2016

On 8/30/16 8:32 AM, Markus Kaukonen wrote:
> Dear All,
> I tried to get forces acting on every atom (fx, fy, fz, not the total force
> on atom).
> Is this somehow possible with standard gromacs 2016?

Extract them from the .trr file with gmx traj -of.



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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