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

Raphael Alhadeff raphael.alhadeff at mail.huji.ac.il
Tue Sep 11 16:22:41 CEST 2012

Thank you all for your help,

Yes, I get both positive and negative results. I think what you describe is
what I would get if I used 'distance' for the geometry.
In any case, I have values from +2 to about -3, and they are not evenly
distributed (unlike the coordinates, which are more or less evenly
distributed) but are rather highly packed around -1 and then get
increasingly farther away from each other.

I did not see that thread before, I read it now but could not find anything
to solve my problem.

Thank you very much for your willingness to help, I will send the files

Thanks again to everyone, I will post again should we find the problem and
solution for anyone who might find it useful..


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