Re: AMBER: calcium parameter for GB

From: Bill Ross <>
Date: Thu, 18 Jan 2007 10:36:01 -0800 (PST)

> I am really confused about Ca2+ vdw radius. According to Aqvist, it should
> be 1.326. But in parm99.dat, it is 1.71. In different paper, different
> values were used. I am wondering which one should be the best in general
> cases.

The e parameter must also be taken into account, and the Aqvist
parameters must be adjusted for Amber combining rules. Search
old postings for Aqvist..

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Sun Jan 21 2007 - 06:07:26 PST
Custom Search