<div dir="ltr">Hi,<br><br>It simply gives you the histogram of each individual input simulation for the umbrella. <br>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.<br>
<br>Good luck!<br>amir<br><br><div class="gmail_quote">On Tue, Jun 22, 2010 at 11:55 PM, Ozge Engin <span dir="ltr"><<a href="mailto:ozge.engin@gmail.com">ozge.engin@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hi all,<br><br>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?<br>
<br>Thank you<br clear="all"><font color="#888888">
<br>-- <br>Ozge Engin<br> ★☆<br>
</font><br>--<br>
gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
<a href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>
Please search the archive at <a href="http://www.gromacs.org/search" target="_blank">http://www.gromacs.org/search</a> before posting!<br>
Please don't post (un)subscribe requests to the list. Use the<br>
www interface or send it to <a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>
Can't post? Read <a href="http://www.gromacs.org/mailing_lists/users.php" target="_blank">http://www.gromacs.org/mailing_lists/users.php</a><br></blockquote></div><br></div>