[gmx-users] freezing graphene sheet

Alex nedomacho at gmail.com
Sat Jul 4 11:19:21 CEST 2015

I assume by "deformed" you mean non-flat. Finite graphene flakes in
vacuum will not stay flat, that's their physics. They also won't be
exactly flat in a periodic system, or even if you restrain the edge
atoms, graphene will still be rippled at any nonzero temperature away
from the edges.

So, why exactly do you want to "freeze" anything?


GR> Dear all,
GR> I have simuated graphene and surfactants for 10 ns. When I visualized it by
GR> VMD, I saw that my graphene sheet was deformed. I put graphene finite. I am
GR> trying  to freeze graphene sheet but I am not sure about the my mdp file.
GR> It would be really nice that someone tell me about freezing the graphene
GR> sheet.
GR> thanks for any suggestion.

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