[gmx-users] Modifying force field for graphene

Alex nedomacho at gmail.com
Tue Jul 11 20:24:58 CEST 2017

The answer is yes, OPLSAA does need to be slightly edited for graphene 
and nanotubes to work, assuming you find good parameters for graphene. 
Google is strong with you, use it.


On 7/11/2017 8:34 AM, ‪Mohammad Roostaie‬ ‪ wrote:
> Hi All,
> I want to simulate graphene by using OPLS_AA force field. Does this force field need any modification for graphene simulation?If yes, do you have any link tutorial for the modification?
> Kind regards,Mohammad

More information about the gromacs.org_gmx-users mailing list