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
>cavity?
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
simulations.
...dac
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Received on Sat Sep 18 2021 - 05:30:02 PDT
