Re: Graphene Oxide Parameter File

From: Jeff Comer (
Date: Sat Aug 20 2016 - 16:25:07 CDT

Hi Marisol,

Graphene oxide is a complex structure including epoxide, hydroxyl,
carboxylate, and carbonyl moieties, as well as a carbon network with a
large numbers of defects. I don't think you will find a single parameter
file to model this structure with NAMD.

I've worked with hydroxylated graphene, where I constructed the necessary
parameters by analogy to the CGenFF model of tert-butanol. This may be a
poor analogy, but it seemed to work (gave agreement with experiment). Have
a look at:


Jeffrey Comer, PhD
Assistant Professor
Institute of Computational Comparative Medicine
Nanotechnology Innovation Center of Kansas State
Kansas State University
Office: P-213 Mosier Hall
Phone: 785-532-6311

On Sat, Aug 20, 2016 at 2:25 PM, Marisol Oswald <
> wrote:

> Hello All,
> Does anyone have a parameter file for graphene oxide? I've tried looking
> through the archive mail and searched the Internet, but still couldn't find
> the file.
> Regards,
> Marisol

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