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

[Raphael Alhadeff]

Thank you all for your help,

Sheeba-
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.

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

Justin-
Thank you very much for your willingness to help, I will send the files
promptly.


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

Raphael