[gmx-users] gromacs 5.1.2 and a possible bug related to energy minimization step
jalemkul at vt.edu
Fri Apr 1 15:21:04 CEST 2016
On 4/1/16 9:01 AM, Brett wrote:
> Dear All,
> After running "gmx mdrun -v -deffnm em &", I run "gmx energy -f em.edr -o potential.xvg", but xmgrace indicated that the x-axis was "Time (ps)", although I think the value indicated by x-axis should be "step".
> Is it a bug?
Not exactly what I would classify as a "bug" but yes, it should be step, as
there is no time in energy minimization. But gmx energy has no way to know what
kind of process was carried out without reading a .tpr file (which for almost
all cases would be irrelevant) so the labeling remains generic.
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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