[gmx-users] g_wham and entropic subtraction
David van der Spoel
spoel at xray.bmc.uu.se
Fri Nov 11 21:53:21 CET 2011
On 2011-11-11 21:29, Sanku M wrote:
> I just wanted to check whether g_wham ( in gromacs4.5.4) already
> subtractthe entropic contribution ( -2KTlog(r) term ) term when
> unbiasing the histogram obtained from umbrella sampling using distance
> in 3D as a reaction coordinate.
If it does not say so explicitly (and it does not when using g_wham -h)
it does not.
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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