[gmx-users] polarizable water?

[Erik Marklund]

On Tue, 2006-10-24 at 07:18 -0700, 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?

I think SPC means that you're stuck with non-polarizable water. Use
tip4p or some other polarizable water model instead.

/Erik

> 
> 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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-- 
Erik Marklund, PhD Student, Molecular Biopcysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone: +46 18 471 4537          fax: +46 18 511 755
erikm at xray.bmc.uu.se