[gmx-users] When is it necessary to use the -nopbc option in GROMACS analysis tools (i.e. g_sas)?

Justin Lemkul jalemkul at vt.edu
Thu Sep 3 14:08:23 CEST 2015

On 9/3/15 5:23 AM, Bernhard Reuter wrote:
> Dear all,
> Is it necessary to use the -nopbc option ("By default, periodic boundary
> conditions are taken into account, this can be turned off using the -nopbc
> option.") when analyzing files which were before processed with trjconv (trjconv
> -s "tprfile" -f "filename" -pbc mol -ur compact -center -o "filename")?




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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