[gmx-users] core and shell

David van der Spoel spoel at xray.bmc.uu.se
Mon Dec 5 09:04:25 CET 2005

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!
>gmx-users mailing list
>gmx-users at gromacs.org
>Please don't post (un)subscribe requests to the list. Use the 
>www interface or send it to gmx-users-request at gromacs.org.

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

More information about the gromacs.org_gmx-users mailing list