AMBER Archive (2005)

Subject: Re: AMBER: GB and mm_pbsa.pl

From: David A. Case (case_at_scripps.edu)
Date: Wed Apr 20 2005 - 10:12:56 CDT

On Wed, Apr 20, 2005, Nelson Fonseca wrote:

> The important question is: can I calculate the solvation
> free energy with GB method setting the value for the
> deilectric cobstant equal to the experimental values for
> DMSO?

DMSO is a pretty polar liquid, so it makes some sense to use its dielectric
constant instead of that for water. But don't expect too much: the GB
parameters were developed for water as a solvent, and there are more
differences between water and DMSO than just the dielectric constants.

...dac

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