Hi Chris Yeah I posted the histograms a few days ago as Justin said. Did you get the link?
Gavin [email protected] wrote: > I have seen this before, and there are a few possible reasons, but I'm > still waiting to see that histogram with two peaks > (http://lists.gromacs.org/pipermail/gmx-users/2010-August/053311.html). > It's really hard to help you when we have to guess what the problem > looks like... or perhaps you posted it and I missed it? > > -- original message -- > > O.K thanks anyway > > > Justin A. Lemkul > wrote:http://lists.gromacs.org/pipermail/gmx-users/2010-August/053311.html > >> >> >> Gavin Melaugh wrote: >>> Thanks Justin >>> >>> Have you any idea why when generating umbrella histograms for the pmf I >>> would get two peaks in the histograms above a distance of 2 nm, but >>> below 2 nm I get well behaved histograms that lead to a very >>> good profile in the pmf. To the best of my knowledge the configurations >>> are all very well equilibrated at their respective COM distances. >>> Umbrella sampling is performed on all windows using a force constant of >>> 1000 kj/mol at 600 K. >>> >> >> Sorry, no clue. >> > > -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
