Re: PME with Implicit solvent - Reg

From: Mani Kandan (manikandand5110_at_gmail.com)
Date: Mon May 20 2019 - 12:58:53 CDT

Thanks. I am studying effect of the solvent on the ion transport through
nanopore. For that purpose, I need to add effect of the solvent i.e water
implicitly to the system containing pore and ions. How can I do that and is
it possible to get effect of the solvent using implicit solvent model in
namd?

I need an help in this regard. And is any other way to do?

With regards

Manikandan

On Mon, May 20, 2019, 11:21 PM Brian Radak <brian.radak_at_gmail.com> wrote:

> When in doubt, try it, although that's not to say that all combinations of
> keyword options are recommendable from a scientific perspective.
>
> Based on a quick read of the source code you should receive the very clear
> exit message "GBIS not compatible with PME"
>
> HTH,
> BKR
>
> On Mon, May 20, 2019 at 10:10 AM Mani Kandan <manikandand5110_at_gmail.com>
> wrote:
>
>> Hello all,
>>
>> Is PME compatible with implicit solvent? I want to apply
>> the electrostatic interaction effect of water through implicit solvent
>> method and in meanwhile, have to calculate the electrostatic interactions
>> between other atoms through PME. Is this case possible?
>>
>> Kindly let me know.
>>
>> Regards
>> MANIKANDAN D
>>
>

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