[gmx-users] Re: umbrella sampling (PMF) position discrepancy

[Sheeba]

Hi, In the output pmf that you get from wham, do you have negative distances?
You mentioned your reaction coordinate ranges from -2 to 2 and your pullx
files have negative distances but from what I have observed, wham takes only
the magnitude of the distances and I presume your wham output will range
from 0 to 2. Is that what you get?

Sheeba






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Sheeba J. Irudayam
Postdoctoral Researcher
Department of Chemistry
University of North Carolina at Chapel Hill
isheeba[at]email.unc.edu
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