[gmx-users] core and shell

[David van der Spoel]

sangyongliang99 at mails.tsinghua.edu.cn wrote:

>hi, david:
>Very sorry to bother you. I am simulate a type of ion crystal (BaTiO3) using shell
>model.Each ion is treated as a charged core and shell, and the core and shell
>interact with each other through an spring but without coulombic interaction. How
>can I got rid of the coulomb from the core and shell?
>  
>
Put an explicit exclusion in the topology.

>Thank you very much!
>
>
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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://xray.bmc.uu.se/~spoel
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