Re: topology/parameter entries for methane?

From: Christophe.Chipot_at_edam.uhp-nancy.fr
Date: Sat Dec 20 2008 - 05:15:12 CST

Hi Sebastian,

if I may add one comment to Jerome's message -- given that the first nozero
molecular moment of methane is its octupule, you don't really have to worry
about charges. As it turns out, the Charmm vdW parametrization is not that
bad for hydration free energy -- +2.4 kcal/mol vs. +2.0 kcal/mol experiment
(20% off, but within kT).

Chris

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