[gmx-users] Choosing more PMF-windows
Justin A. Lemkul
jalemkul at vt.edu
Sun Jul 31 14:54:39 CEST 2011
Shay Teaching wrote:
> Distance of zero between COM of pull_group0 and pull_group1?
Yes. The x-axis of the histogram plot indicates the distance along the reaction
> On Sun, Jul 31, 2011 at 5:46 AM, Justin A. Lemkul <jalemkul at vt.edu
> <mailto:jalemkul at vt.edu>> wrote:
> 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
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
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Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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