[gmx-users] Can I generate Pulf files after mD running?
jalemkul at vt.edu
Tue Oct 8 13:57:08 CEST 2013
On 10/7/13 9:41 PM, Yoochan,Myung wrote:
> Dear gmx-users,
> I have just finished umbrella MD but I missed to type pullf/pullx options
> on mdrun.
If you omitted the pull-nstfout and/or pull-nstxout options in the .mdp file,
their default values are taken and the files should have been produced. If you
did not specify file names on the mdrun command line, indeed there are some
naming clashes that mangle the output.
> So, can I get pullf/pullx .xvg files from mdrun results?
Possibly from a correct input file and mdrun -rerun, but I don't know if pulling
options will work in -rerun mode.
Justin A. Lemkul, Ph.D.
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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