[gmx-users] output forces with trjconv
jalemkul at vt.edu
Tue Nov 17 16:51:27 CET 2015
On 11/17/15 10:38 AM, Moultos, Othon wrote:
> Dear Gromacs users,
> It seems that the option -force yes in trjconv it doesn't work. This has been reported for an older version of gromacs but it seems that the bug remains.
> The command I use is trjconv -f file.trr -s file.tpr -force yes -vel yes -o traj.gro or .g96. The positions and velocities are being written but the forces no.
It's not a bug; it's a feature that doesn't exist. Moreover, you can't ask for
both velocities and forces to be written to a coordinate file, anyway. The
format wouldn't support it. You can write forces to .trr files or output them
with gmx traj -of, but you can't write them to coordinate file formats. The
code should be easy to extend if you want to do it, though.
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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