[gmx-users] polarizable water?

[David van der Spoel]

Victor Manuel Rosas-Garcia wrote:
> Hello everybody,
> 
> Currently, I have a SPC water box with some
> Ca(2+) and CO3(2-) ions swimming around (I defined the itp file for
> carbonate, got the charges from ab initio calcs, the whole system is
> electroneutral).  How do I define the water to be polarizable?
> 
> Regards
>   
> Victor M. Rosas García, PhD
> Coordinador del Posgrado en Ciencias
> Facultad de Ciencias Quimicas, UANL
> e-mail: quimico69 at yahoo.com
> Tel: (81) 8329-4010 ext. 6253
> Fax: (81) 8376-5375
> 
> 
> 
> 
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Check out recent work from Benoit Roux. They have polarizable water 
models and ions, though I am not sure about carbonate.

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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