[gmx-users] Simulation of Glass Surfaces?

[David van der Spoel]

On 2014-07-21 18:33, AJ Lanphere wrote:
> Hello all,
>
> I am using GROMACS to simulate the melting and annealing of glasses.
> Currently I've been working only with simulations of the glass bulk, with
> periodic boundaries so the glass is connected on all sides. I was wondering
> if GROMACS can be used to simulate solid surfaces, because I have not seen
> any methods for doing so in the manual and a brief literature search has
> also not returned any useful references.
>
We have done some stuff with glass surfaces:
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)

you can also use analytic walls, check the manual.

> Any advice would be greatly appreciated.
>
> Regards,
> AJ Lanphere
>
> Graduate Student Researcher
> Inamori School of Engineering, Alfred University
> 1 Saxon Drive, Alfred, NY 14802
>


-- 
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