[gmx-users] Graphene growth simulation in gromacs

Mark Abraham mark.abraham at anu.edu.au
Sun Jul 24 12:29:05 CEST 2011

On 24/07/11, neclaoz <ozcelikov at gmail.com> wrote:

> Hello gromacs users,
> I am trying to do a MD simulation of graphene growth using Gromacs. However I don't know where to begin? Which potential should I use? So far I was only involved in CNT simulations in gromacs, and I am confused about this growth.

The kinds of force fields ordinarily used for MD are unsuited for breaking and forming bonds. I strongly suggest searching the literature for relevant similar work, or being prepared for a lot of hard work. Or both.
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