[gmx-users] Sample input files for shell model
David
spoel at xray.bmc.uu.se
Thu Jun 10 19:08:41 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.
>
> 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