[gmx-users] Inorganic Material Simulations

Alex nedomacho at gmail.com
Wed Aug 5 03:34:21 CEST 2015

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


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
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