Hi everyone. I'm having some trouble using g_wham to analyze some results. I
have some simulations from gromacs 3.3 using the pull code. I'm using the
latest version of g_wham to analyze the results, which the help file says is
ok, using the -ip option.
I've gotten almost everything to work, and it generates histograms that seem
perfectly reasonable, but sometimes the free energy it outputs is completely
flat, with each bin having a free energy value of 0.
I've played around with the -b and -e options using only part of my data, and
sometimes it gives non-flat free energies, other times not. I see no logic to
when it works and when it doesn't. My data does have good overlap of the
histograms, and it sometimes converges even when I use data that have no
overlaps, so that doesn't seem to be the problem.
I'm completely confused. Does anyone know what could cause this?
--
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
