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 listgmx-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
--
gmx-users mailing listgmx-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
