Hi all I am running umbrella sampling to generate a potential of mean force curve. Most of the histogram generated from g_wham are fine, and some are not. I have focused my attention on one of these histogram and played about with a few parameters so that I can get tobe the correct shape. However using a force constant of 5000 give me a much sharper distribution than when using a force constant of 10000 (which is broader). Why is this so? The input files are the exact same apart from the pull_k1 value. The ref distance is also the exact same 2.59 nm. I double checked the fluctuations of the distances between the centres of mass of the two molecules using g_dist, and again the higher force constant gives greater fluctuations. How can this be?
Many thanks in advance Gavin -- 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/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/mailing_lists/users.php
