Re: AMBER: Simulating proteins with calcium ion

From: Bill Ross <>
Date: Fri, 22 Dec 2006 11:51:07 -0800 (PST)

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:

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Sun Dec 24 2006 - 06:07:41 PST
Custom Search