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
coordinate.
-Justin
On Sun, Jul 31, 2011 at 5:46 AM, Justin A. Lemkul <jalem...@vt.edu
<mailto:jalem...@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
--
==============================__==========
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
http://www.bevanlab.biochem.__vt.edu/Pages/Personal/justin
<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
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========================================
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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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