[gmx-users] Shell model

David spoel at xray.bmc.uu.se
Thu Jun 10 19:11:31 CEST 2004


On Thu, 2004-06-10 at 17:06, Tandia, Adama wrote:
> Dear ALL:
> I'm learning how to run shell model MD for ionic materials.
> Can anyone help me get started with some .top and .mdp
> files for CaF2 for example, or anything else?
> Ultimate goal is to reproduce David's results on water.
By the way, the sw.itp file is in the gromacs distribution...
> 
> Thanks in advance.
> Adama
> 
> 
> Adama Tandia
> Modeling & Simulation
> Corning INC
> Corning, NY 14831 USA
> Tel:  607 248 1036
> Fax: 607 974 3405
> www.corning.com
> 
> 
> 
> ______________________________________________________________________
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> 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.
________________________________________________________________________
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