From: Stefano Guglielmo (stefano.guglielmo_at_unito.it)
Date: Wed Dec 20 2017 - 15:57:21 CST
Hi Brian,
thanks for clarification.
Stefano
2017-12-20 18:57 GMT+01:00 Brian Radak <brian.radak_at_gmail.com>:
> 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
>>
>> --
>> Stefano GUGLIELMO PhD
>> Assistant Professor of Medicinal Chemistry
>> Department of Drug Science and Technology
>> Via P. Giuria 9
>> <https://maps.google.com/?q=Via+P.+Giuria+9+10125+Turin,+ITALY+ph.+%2B39&entry=gmail&source=g>
>> 10125 Turin, ITALY
>> <https://maps.google.com/?q=Via+P.+Giuria+9+10125+Turin,+ITALY+ph.+%2B39&entry=gmail&source=g>
>> ph. +39
>> <https://maps.google.com/?q=Via+P.+Giuria+9+10125+Turin,+ITALY+ph.+%2B39&entry=gmail&source=g>
>> (0)11 6707178
>>
>>
>
-- Stefano GUGLIELMO PhD Assistant Professor of Medicinal Chemistry Department of Drug Science and Technology Via P. Giuria 9 10125 Turin, ITALY ph. +39 (0)11 6707178
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