[gmx-users] Choosing more PMF-windows

Justin A. Lemkul jalemkul at vt.edu
Sun Jul 31 14:46:11 CEST 2011

Shay Teaching wrote:
> Dear GROMACS users,
> I have recently completed running several PMF-windows.
> After viewing the histrogram file it seems that I need better sampling 
> at some positions, but the histogram file starts at z=0.
> Is there any way to prevent g_wham from starting at 0, and instead show 
> the real Z-coordinates of the selected-group?

If it starts at zero, then it means your sampling starts at a distance of zero 
along the reaction coordinate.  If this is not what you intended, check your 
input files.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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