Re: [AMBER] Non-integer pbsa surface charge?

From: David A Case <>
Date: Sat, 18 Sep 2021 08:01:26 -0400

On Thu, Sep 16, 2021, Matthew Guberman-Pfeffer wrote:

>Thanks, Dr. Case, for the explanation. I'm still a little confused on the
>difference between an electrically neutral explicit solvent simulation and
>the slightly charged implicit solvent result. Is the difference because
>some charges in the explicit solvent are not confined to the surface of the

Apparent surface charges are one way of describing the effects of an
implicit solvent that represented as a continuum dielectric. One can show
by Gauss' law that the sum of the surface charges is less than the charge
inside the surface. This is a feature of treating the solvent as a
dielectric, and deciding to represent this through apparent surface charges.
Neither option is required, and neither is used for explicit solvent


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Received on Sat Sep 18 2021 - 05:30:02 PDT
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