Dear GROMACS users, I have performed pulling simulations on polymer-drug complex an each window was obtained by an increment of 1 Å from the previous window, and for each window, 5 ns MD simulation was performed. But the histogram for the first 6 windows is as follows:
https://www.dropbox.com/s/2yzmbyl2nrt6hwq/histo.xlsx?dl=0 I am very beginner in Umbrella sampling. Could you tell me how should I change the sampling to get a reasonable histogram, please? Regards, F. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
