[gmx-users] Umbrella sampling and WHAM along a curved pathway?

Jochen Hub jhub at gwdg.de
Thu Feb 16 16:42:05 CET 2012


since there is no pull type for curved pathways, you have to generate 
the gmx3-type pdo files from your simlation output and use these in 
g_wham (g_wham -ip). See g_wham -h for a example header of a pdo file.


Am 2/14/12 5:53 PM, schrieb HAO JIANG:
> Dear all,
> I would like to calculate the PMF along a curved reaction pathway
> using umbrella sampling. I just wonder if it is appropriate to use
> g_wham to extract the PMF along the curved pathway? Any help would be
> appreciated.
> Hao Jiang

Dr. Jochen Hub
Computational Molecular Biophysics Group
Institute for Microbiology and Genetics
Georg-August-University of Göttingen
Justus-von-Liebig-Weg 11, 37077 Göttingen, Germany.
Phone: +49-551-39-14189

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