AMBER Archive (2006)

Subject: Re: AMBER: GBSA implicit chloroform

From: David A. Case (
Date: Wed Nov 01 2006 - 10:56:07 CST

On Wed, Nov 01, 2006, wrote:
> Is it possbile to use Chloroform or other solvents in GBSA apart from water
> and how?

Basically, implicit solvation in Amber is only for water. You could try to use
a lower value of extdiel, but that probably doesn't capture the real behavior
of chloroform. Among other things, the GB radii are optimized for water
simulations, not for any other solvent.


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