[gmx-users] Inorganic Material Simulations

[Alex]

If this is a carbon nanotube, a reasonable parameterization is available
(OPLS-AA compatible) for Gromacs, and I can help with that. If the chemical
composition is something a bond-order potential model exists for (say, BN),
it is reasonably straightforward to derive the parameters for Gromacs. If
not, one could use DFT (and then write a separate thesis, like Justin
said). If I was faced with such a problem, I'd turn to LAMMPS and its
forcefields.

Alex

On Tue, Aug 4, 2015 at 5:36 PM, ANAND AMITKUMAR Dharia <adharia at berkeley.edu
> wrote:

> Thanks for your quick response. We are thinking about using input
> parameters from experimental data as a first approach. Is there
> documentation on the syntax for the input files that we may be able to use
> to get a better idea. I had downloaded a .itp file for a drude oscillator,
> but was unsure of the formatting.
>
> Thanks Again,
> Anand
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>