Hi,
we have terrible problems to get reasonable results from BAR free energy
calculations. We basically follow Justin's tutorial for solvation of
methanol, ethanol, diethyl-ether and neopentane in water using OPLS but
get very strange results. The free energy curves are here:
http://folding.bmc.uu.se/images/koko.jpg
Molecule Energy Exper
Methanol -8 -21
Ethanol -9 -21
Diethylether -11 -7
Neopentane -10 +11
any clue?
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
[email protected] http://folding.bmc.uu.se
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