AMBER Archive (2006)

Subject: Re: AMBER: GBSA implicit chloroform

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

On Wed, Nov 01, 2006, nadiav_at_soton.ac.uk 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.

...dac

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