[gmx-users] Graphene simulation, regarding
drrahulsuresh at gmail.com
Tue Feb 20 10:05:56 CET 2018
On Tue, 20 Feb 2018 at 1:59 PM, Alex <nedomacho at gmail.com> wrote:
> This requires custom work, if you are determined to use Gromacs.
> If you actually read Andrea's full tutorial
> (http://chembytes.wikidot.com/grocnt), it fully describes the basic
> concept, so then it is fairly clear how to proceed preparing files for
> x2top and then using it. For reduced GO you simply have to add the
> parameters (both bonded and non-bonded) for the hydroxyls similarly to
> how carbons are treated.
> On 2/20/2018 12:24 AM, RAHUL SURESH wrote:
> > Dear all,
> > Greetings. I want to perform a simulation of bilayer reduced graphene
> > in opls ff. The difficulty is to generate the topology file for the
> > graphene oxide. Andrea Minoia's tutorial gives information only about the
> > planar graphene sheets and nanotubes. How can I develop a valid topology
> > for a bilayer graphene?
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