Hi,
please use g_wham 4.5.2 or later. We largely updated g_wham recently. If
you get a flat PMF, check the warnings that g_wham gives you and --very
important-- look at the histograms. That usually gives you a clue where
the histograms to not overlap.
In case you find a bug, please let me know. Otherwise, I have computed
hundreds of PMFs with g_wham and it always worked fine.
Cheers,
Jochen
On 3/9/11 Mar 9,11:08 PM, [email protected] wrote:
g_wham is not the only version of wham. Try using alan grossfield's
version. Too often, I am afraid, gromacs accessory programs get broken
in an update (not sure what the general solution is here beyond
renewed calls for a proper test suite. Perhaps having 20+ programs is
not ideal for a single software suite where the real focus is only on
mdrun and grompp?)
Chris.
-- original message --
Hi,
I ran g_wham 4.5.2 and did get a non-zero PMF curve.
I assume that there is something going on with g_wham on version 4.5.1.
Thank you for your help.
Susana
On Wed, Mar 9, 2011 at 3:00 PM, Mark Abraham <Mark.Abraham at
anu.edu.au>wrote:
--
---------------------------------------------------
Dr. Jochen Hub
Computational and Systems Biology
Dept. of Cell& Molecular Biology
Uppsala University. Box 596, 75124 Uppsala, Sweden.
Phone: +46-18-4715056 Fax: +46-18-511755
http://xray.bmc.uu.se/~jochen/index.html
---------------------------------------------------
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
