[gmx-users] Generalized Born solvation

[David van der Spoel]

Den 2019-12-04 kl. 20:20, skrev Ling Chan:
> Hello colleagues,
> 
> Is it that the Generalized Born solvation model has been dropped, and that there is no replacement for it? I am not after free energy numbers. I would just like to carry out MD without a periodic boundary, and account for water effects using the Born model.

You can use an older version of gromacs, but it will be difficult to get 
any publishable results. This is why it was dropped.

There are tons of articles comparing explicit and implicit solvent and 
they all have similar conclusions.
> 
> Thank you!
> 
> Ling
> 
> ( You can compare the last line of
> http://manual.gromacs.org/documentation/current/user-guide/mdp-options.html
> with
> http://manual.gromacs.org/documentation/2018/user-guide/mdp-options.html#mdp-value-implicit-solvent=GBSA
> )
> 
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-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
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