[gmx-users] core shell potentials

[David van der Spoel]

abhishek sharma wrote:
> sir,
> 
>   i am simulating the CdS and Zns nanoparticles  using the buckingham 
> potentials and from the given refrences i got core shell model data
> 
>                                                                       
>                                                                         
>              Cut-off Å
> Buckingham potential              A eV     rho               c6
>     Zn core - S shell              672.288    0.39089       0.0     12.00
>    Cd core - S shell             1240.9518   0.371852     0.0     12.00
>    S shell - S shell                1200.0     0.14900      0.0     12.00
>  
> Three-body potential                            
>    S shell - Zn core - S shell       9.42834        109.47      
> 0.3       6.0
>                                          107
>    S shell - Cd core - S shell     3.59468        109.47      0.3       6.0
> 
> 
> and similarly the other charges and other type of interactions
> 
> could anybody please help me out how to include these type of
> interactions in the topology .top file.
> 

chapter 5 of the manual.

> 
> thanking you
> abhishek
> 
> 
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> 
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-- 
David van der Spoel, Ph.D.
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