[gmx-users] obtaining .gro timeframe
jalemkul at vt.edu
Wed Jul 2 03:11:47 CEST 2014
On 7/1/14, 9:08 PM, Chetan Mahajan wrote:
> Thanks, Justin. Are you saying, the coordinates in .gro file extracted
> from xtc trajectory are not wrapped, whereas those in the .gro file
> generated at the end of gromacs MD run are wrapped in the box?
Yes, unless you've manipulated the trajectory in some way with trjconv beforehand.
> Now I have a question: the negative coordinates that are present in the
> following text are from .gro file (generated at the end of MD run), whereas
> positive ones are from .gro file obtained using trjconv on xtc.
Either way, it's a periodicity effect. Molecules are made whole.
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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