[gmx-users] Buckingham Potentials and oplsaa

David van der Spoel spoel at xray.bmc.uu.se
Fri Mar 25 15:03:16 CET 2016

On 25/03/16 10:42, ANAND AMITKUMAR DHARIA wrote:
> Hi all,
> Thanks for the advice in advance. I want to simulate a titania nanotube
> with a biomolecule using parameters described previously by Matsui-Akaogi
> (1991) for titania. How do I add parameters for the buckingham potential
> for my titanium and oxygen atoms?
> Thanks,
> Anand
You can not mix buckingham and LJ.

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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