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 ----- Sheeba J. Irudayam Postdoctoral Researcher Department of Chemistry University of North Carolina at Chapel Hill isheeba[at]email.unc.edu -- View this message in context: http://gromacs.5086.n6.nabble.com/umbrella-sampling-PMF-position-discrepancy-tp5000886p5000890.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
