[gmx-users] RE: Sample input files for shell model

Tandia, Adama TandiaA at Corning.com
Thu Jun 10 18:02:39 CEST 2004

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.

Actually I want to run the shell model for CaF2. I have calculated shell model parameters already.
Any help?


Adama Tandia
Modeling & Simulation
Corning INC
Corning, NY 14831 USA
Tel:  607 248 1036
Fax: 607 974 3405

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