Sigma and R* are different mathematically - I believe sigma is
where the potential curve crosses the zero point and R* is where
it is at a minimum. Also Aqvist values are derived for different
combining rules than amber uses, so they need to be adapted.
Discussion here:
http://amber.scripps.edu/Questions/vdw.html
Bill
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Received on Sun Dec 24 2006 - 06:07:41 PST
