From: Kenno Vanommeslaeghe (kvanomme_at_rx.umaryland.edu)
Date: Fri Mar 07 2014 - 11:28:50 CST
Depending on the size of the graphene sheet and the degree of oxidation,
you could give the CGenFF program at paramchem.org a try. We also have a
small tool for arbitrarily large sheets of neat graphene, but manually
editing in the oxygens afterwards becomes very tedious and error-prone if
there are more than a few of them.
On 03/07/2014 08:58 AM, Asis Jana wrote:
> Hi NAMD community,
> I want to run graphene oxide simulation. Does anyone have topology and
> parameter file for graphene oxide for use in NAMD ?
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