The answer is yes, OPLSAA does need to be slightly edited for graphene
and nanotubes to work, assuming you find good parameters for graphene.
Google is strong with you, use it.
Alex
On 7/11/2017 8:34 AM, Mohammad Roostaie wrote:
Hi All,
I want to simulate graphene by using OPLS_AA force field. Does this force field
need any modification for graphene simulation?If yes, do you have any link
tutorial for the modification?
Kind regards,Mohammad
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