On 24/07/11, neclaoz <[email protected]> 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. Mark
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