Dear all I have generated a PMF curve for introducing a guest molecule into a host molecule using the umbrella sampling method. The curve seems fine, but there are no overlaps between histograms in the barrier region. To circumvent this I have added more windows in this region and to ensure sampling have increased the force constant only in this region. The windows in this problematic region are now not equally spaced. Does this matter for g_WHAM? Could someone please reply to me on this matter as it has been a sticking point for me for quite sometime?
Many thanks Gavin -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
