[gmx-users] Sample input files for shell model

[David]

On Thu, 2004-06-10 at 16:39, 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?
Are these supposed to be bonded? Is there a force field for it?
Otherwise you just take the topology entries from ions.itp and
add a shell to each of the ion types.


> 
> 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
> 
> 
> 
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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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