[gmx-users] Graphene simulation, regarding

Alex 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?

More information about the gromacs.org_gmx-users mailing list