[gmx-users] Problem with gmx trjconv -box -1 -1 14

Justin Lemkul jalemkul at vt.edu
Wed Sep 3 14:07:50 CEST 2014

On 9/3/14, 7:52 AM, Mark Abraham wrote:
> Hi,
> That does indeed contradict the docs. Can you please file an issue at
> http://redmine.gromacs.org and attach your inputs and command line, so we
> can reproduce it?

I think this comes from the fact that the code uses clear_mat(fr.box) and then 
only ever reassigns fr.box[m][m] in the case of newbox[m] > 0.  If it's -1, then 
the code does nothing to it, so it stays at zero.  Should be a simple fix.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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