[gmx-users] Fwd: solvent evaporation modeling

[SAKO MIRZAIE]

Dear André,

Thank you for your response.
Could you send me such a script?

Best
--
***********************************************
Sako

On Mon, Dec 2, 2019 at 12:54 AM SAKO MIRZAIE <sako.biochem at gmail.com> wrote:

> Dear André,
>
> Thank you for your response.
> Could you send me such a script?
>
> On Sun, Dec 1, 2019 at 7:15 PM André Farias de Moura <moura at ufscar.br>
> wrote:
>
>> 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
>>>
>>>
>>>
>>> --
>>> ***********************************************
>>> 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
>>
>
>
> --
> ***********************************************
> Sako
>
>
>
>
>