[gmx-users] RE: Sample input files for shell model
spoel at xray.bmc.uu.se
Thu Jun 10 22:25:22 CEST 2004
On Thu, 2004-06-10 at 18:02, Tandia, Adama wrote:
> 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?
Well, it's not clear to me what the problem is... With the sw.itp
example, and chapter 5 from the manual it should be quite
straightforward to write a topology file...
I assume you generate coordinates (using e.g. genconf).
What kind of force field do you have? Lennard Jones, or Buckingham?
> Adama Tandia
> Modeling & Simulation
> Corning INC
> Corning, NY 14831 USA
> Tel: 607 248 1036
> Fax: 607 974 3405
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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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