[gmx-users] Choosing more PMF-windows
shay.teaching at gmail.com
Sun Jul 31 14:53:55 CEST 2011
Distance of zero between COM of pull_group0 and pull_group1?
On Sun, Jul 31, 2011 at 5:46 AM, Justin A. Lemkul <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 | (540) 231-9080
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