Hi, It simply gives you the histogram of each individual input simulation for the umbrella. >From my experience, it is very useful in cases that you're WHAM will not converge and it allows you to verify weather there is a sufficient overlap between adjacent input configurations.It can be useful in choosing the parameters for the Umbrella force constant and the initial separation between the configurations.
Good luck! amir On Tue, Jun 22, 2010 at 11:55 PM, Ozge Engin <ozge.en...@gmail.com> wrote: > Hi all, > > I am trying to perform umbrella sampling along with the WHAM to get the > PMF. I go over the "umbrella sampling" tutorial prepared by Justin. > Everything seems OK to me except one point. I could not understand the > output given by the hist option of the g_wham command. There, what does > "histogram of configurations" mean? > > Thank you > > -- > Ozge Engin > ★☆ > > -- > 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 >
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