VMD-L Mailing List

From: David Cohen-Tanugi (dctanugi_at_mit.edu)
Date: Fri Feb 15 2013 - 08:53:15 CST

Dear VMD users,

Is there a good way to model using an amorphous sheet of reduced graphene
oxide (rGO) that contains C, O and H atoms exclusively but bonded to each
other according to a whole variety of functional groups? I know ReaxFF
could do it but I would like to avoid it here due to the computational cost
(and I'm not particularly interested in bond-breaking regime either).

Thanks,
David