On 2011-11-11 21:29, Sanku M wrote:
Hi,
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.
Thanks
Sanku
If it does not say so explicitly (and it does not when using g_wham -h)
it does not.
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David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
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