[gmx-users] core and shell

Erik Lindahl lindahl at sbc.su.se
Mon Dec 5 08:34:08 CET 2005

On Dec 5, 2005, at 4:59 AM, 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?
> Thank you very much!

Use [exclusions] in your topology. Check the water models (e.g.  
spc.itp) for examples.


Erik Lindahl  <lindahl at sbc.su.se>
Assistant Professor, Stockholm Bioinformatics Center
Stockholm University, SE 106 91 Stockholm
Phone: +46 8 5537 8564     Fax: +46 8 5537 8214

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