AMBER Archive (2005)

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

From: David A. Case (case_at_scripps.edu)
Date: Thu Apr 21 2005 - 10:22:37 CDT

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

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