[gmx-users] solvent evaporation modeling

[SAKO MIRZAIE]

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 Mirzaie
Sako Mirzaie
Ph.D. in biochemistry, Assistant Professor, Science Faculty, Islamic Azad
University of Sanandaj, Sanandaj, Iran

Visiting Professor, Advanced Pharmaceutics

& Drug Delivery Laboratory

Leslie Dan Faculty of Pharmacy

University of Toronto

144 College Street, Toronto, Ontario

Canada M5S 3M2

http://scholar.google.com/citations?user=viwZvVAAAAAJ&hl=en

http://www.scopus.com/authid/detail.url?authorId=54886431500

http://www.ncbi.nlm.nih.gov/pubmed/?term=sako+mirzaie
https://www.researchgate.net/profile/Sako_Mirzaie/publications/