[gmx-users] opls charge

David van der Spoel spoel at xray.bmc.uu.se
Fri Feb 10 09:51:31 CET 2006


Rongliang Wu wrote:
> Hello gmx-users,
>        a simple question: is the opls charge for each atoms available in gromacs? since in adding residues to rtp file, we have to add charges for atoms. if not where to find them?
> 	
> 
read OPLS papers and follow their instructions. You need to do quantum 
calculations.

> Thanks!
> 
> Regards!
>                     
> Sincerely,
> 
> Rongliang Wu
> State Key Laboratory
> of Polymer Physics and Chemistry
> Center of Molecular Science
> Institute of Chemistry
> Chinese Academy of Sciences
>  				
> 
>           wurl04 at iccas.ac.cn
>           2006-02-10
> 
> 
> ------------------------------------------------------------------------
> 
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-- 
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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