[gmx-users] Problem with gmx trjconv -box -1 -1 14
mark.j.abraham at gmail.com
Wed Sep 3 14:32:02 CEST 2014
Right - fix looks good. No need to do anything, Stefano, unless you'd like
to grab the source code and try out the solution at
On Wed, Sep 3, 2014 at 2:07 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 9/3/14, 7:52 AM, Mark Abraham wrote:
>> 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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