[gmx-users] Choosing more PMF-windows

Shay Teaching 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
>
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> ==============================**==========
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> Justin A. Lemkul
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> ICTAS Doctoral Scholar
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> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
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