[gmx-users] oplsaa for graphene

Tom dnaafm at gmail.com
Sat Dec 28 09:34:06 CET 2013

i want to use opls aa to simulate graphene sheet.

As recommended by gromacs website about nice work of Andrea Minoia'stutorial

That set of forcefield was taken from opls-aa and was established for
and CNT years ago.

Does anyone with experience of Graphene simulation have any comment about
set of parameters?
it seems to me that the graphene sheet does not have enough curvature like
what it
is supposed to have.

Thanks for the comment or suggestions for better parameters.


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