Re: AMBER: On the role of neutralizing ions in GB-MD and GBSA

From: David A. Case <case.scripps.edu>
Date: Thu, 21 Apr 2005 08:22:37 -0700

On Thu, Apr 21, 2005, Wu Yingliang wrote:

> It is essential to neutralize system in GB simulations?

My general recommendation is to avoid adding explicit counterions in GB
simulations. The distribution of "salt" in the solution can be approximated
at a Debye-Huckel-like level (see the saltcon variable).

.....dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Thu Apr 21 2005 - 16:53:00 PDT