[gmx-users] pullx and pullf
jalemkul at vt.edu
Fri Jan 24 19:02:08 CET 2014
On 1/24/14, 12:50 PM, shivangi nangia wrote:
> I am running a umbrella sampling but not using the pull code.
> I have various starting configurations for a protein-bilayer system.
> I am performing md runs for each configuration separately.
> In order to use g_wham I need pullx/pullf .xvg files.
> I have tried these commands:
> 1) mdrun_mpi -s nocard1.tpr -px ( to run the md simulation), pullx.xvg is
> not generated
> 2) Post md run
> mdrun_mpi -s nocard1.tpr -cpi nocard1_moved.cpt -rerun nocard1_moved.xtc -px
> pullx.xvg is still not generated.
You will not get these output files unless you are using the pull code.
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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