Michael McGovern wrote:
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?
Hi Micheal,
how large is your data? Could you send me a tar.gz of your pdo files? I
would like to make sure that there is no bug in g_wham.
Jochen
--
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Dr. Jochen Hub
Molecular Biophysics group
Dept. of Cell & Molecular Biology
Uppsala University. Box 596, 75124 Uppsala, Sweden.
Phone: +46-18-4714451 Fax: +46-18-511755
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