[gmx-users] Regarding force field for silicon oxide

[Mijiddorj B]

Dear Prof. David van der Spoel,

Thank you very much for your reply and sending an amazing work.
I am sorry for asking further questions. Can you give me an advice to use
the parameters which were considered in the ref#44 in this work?
Ref#44 uses the OPLS force field and expresses LJ parameters for the
contents.

Best regards,

Mijiddorj


> ------------------------------
>
> Message: 4
> Date: Fri, 1 Nov 2019 17:44:38 +0100
> From: David van der Spoel <spoel at xray.bmc.uu.se>
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] Regarding force field for silicon oxide
> Message-ID: <68c1ff39-9979-14ac-a1f9-eb1788be0689 at xray.bmc.uu.se>
> Content-Type: text/plain; charset=windows-1252; format=flowed
>
> 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
>
>
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