[gmx-users] Regarding force field for silicon oxide

[David van der Spoel]

Den 2019-11-01 kl. 17:07, skrev Mijiddorj B:
> I would like to simulate a system which contains a silicon oxide surface
> and a polymer. Is it possible to simulate in gromacs?
> I thought that GROMOS force field could be applied in this purpose. Is it
> right? I am not sure.
If you have a potential function that supports it and software to build 
topologies it works, e.g.:

David van der Spoel, Erik J. W. Wensink and Alex C. Hoffmann: Lifting a 
glass from a wet table: a microscopic picture Langmuir 22 pp. 5666-5672 
(2006) http://pubs.acs.org/cgi-bin/download.pl?la053284f/X8nx

However please do not ask me for the files :)

> 
> Also, is it possible to use InterfaceFF and Charmm force fields for this
> system? I mean that the silicon oxide could be treated by InterfaceFF, and
> CharmmFF could be applied for polymer structure. Do you have any
> experience, please let me advice.
> 
> Thanks for your help.
> 
> Best regards,
> Mijiddorj
> 


-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se