[gmx-users] Graphene simulation, regarding
nedomacho at gmail.com
Tue Feb 20 09:29:25 CET 2018
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 oxide
> in opls ff. The difficulty is to generate the topology file for the bilayer
> 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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