From: Brian Radak (brian.radak_at_gmail.com)
Date: Wed Dec 20 2017 - 11:57:24 CST
This is documented in the manual, but perhaps not well.
solventDielectric (default 78.5) is the dielectric of the implicit GBIS
solvent medium.
dielectric (default 1.0) is the internal dielectric of the system, which is
used by GBIS, but also other code paths. I can see how it would be
confusing that there is no mention of this keyword in the GBIS section.
HTH,
BKR
On Tue, Dec 19, 2017 at 8:55 PM, Stefano Guglielmo <
stefano.guglielmo_at_unito.it> wrote:
> Dear NAMD users,
> is there a way to set two different values for dielectric in GB
> calculation, namely an "internal" and an "external" one?
> Thanks
> Stefano
>
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> Stefano GUGLIELMO PhD
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