[gmx-developers] pdb2gmx default water model

[Ran Friedman]

Hi,

I vote for FF dependent, with the water-model with which the FF has been
developed.

Thanks,
Ran

Berk Hess wrote:
> Hi,
>
> pdb2gmx currently has spc as the default water model.
> But now I have ported the Amber force fields to Gromacs, I don't want to
> add the spc model
> to Amber and spc is a bad model anyhow (although tip3p is even slightly
> worse).
> The question is what to do.
> I see two options:
> 1) make spc/e default, which is better than both spc and tip3p
> 2) make the default water model force field dependent, this requires
> an extension of one of the pdb2gmx input file formats and some coding in
> pdb2gmx
>
> What are your preferences or suggestions?
>
> Berk
>
>
>   


-- 
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Ran Friedman
Postdoctoral Fellow
Computational Structural Biology Group (A. Caflisch)
Department of Biochemistry
University of Zurich
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
Tel. +41-44-6355559
Email: r.friedman at bioc.uzh.ch
Skype: ran.friedman
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