[gmx-users] g_wham tpr files
jalemkul at vt.edu
Tue Jul 22 01:17:13 CEST 2014
On 7/21/14, 9:39 AM, ANDRES ADOLFO ORTEGA GUERRERO wrote:
> Hi Dear Gromacs Users,
> I ran a US simulations but i checked my .mdp file,
> i put the pull_coord1_vec = 0.0 0.0 1.0 ;
> instead of pull_coord1_vec = 0.0 0.0 -1.0 ; (the correct one)
> it is ok to use grompp and generate the right .tpr files, and use the
> pullf-files that i already have and use g_wham or do i have to run mdrun
> with the new .tpr files?
I doubt the interpretation of the forces would be correct when hacking the .tpr
files like that.
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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