[gmx-users] SO3- force field

[David van der Spoel]

Jin Hee wrote:
> 
> 
> Dear all,
> 
>  
> 
> I want to run SO3- form that is oxidation of cys in protein  (SH --> SO3-).
> 
It probably is SO3 2- or HSO3- (note that crystallography does not
detect hydrogens).
You will have to search the literature for this one...

> When I used pdb2gmx, SO3-'s atom type didn't define.
> 
> Please, does anyone have experince with SO3- and can point me to 
> reasonable parameter.
> 
>  
> 
> thanks for any comment
> 
> Jin Hee
> 
> 
> 
> 
>  
> 
> 
> 
> <mailto:chemgirl at hanmail.net>
> 
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-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se