AMBER Archive (2006)

Subject: Re: AMBER: Simulating proteins with calcium ion

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Fri Dec 22 2006 - 13:51:07 CST

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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