[gmx-users] solvent evaporation modeling

[André Farias de Moura]

Dear Sako,

we did something like that a few years ago, please take a look at DOI
10.1039/C4CP03519D
for details.

in a nutshell: you need a script that runs a sequence of short
equilibration and production runs after a number of solvent molecules are
removed (implying that topology needs to be updated for the number of
solvent molecules at each round, so the script needs to include some
parsing of the files as well).

Andre

On Sun, Dec 1, 2019 at 8:03 PM SAKO MIRZAIE <sako.biochem at gmail.com> wrote:

> Hi All,
>
> I want to simulate a polymer: protein system in a way that water solvent
> will evaporated gradually. How should I do that? What parameters are needed
> to be included in the mdp file.
>
> Best
>
>
>
> --
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> Sako
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-- 
_____________

Prof. Dr. André Farias de Moura
Department of Chemistry
Federal University of São Carlos
São Carlos - Brazil
phone: +55-16-3351-8090