[gmx-users] opls charge

[Jochen Hub]

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?
>

They are listed in ffoplsaanb.itp in your gromacs/share/top folder.


good luck, Jochen

>	
>
>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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-- 
************************************************
Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de
************************************************