[gmx-users] Modifying force field for graphene
mohammad.r0325 at yahoo.com
Wed Jul 12 07:10:04 CEST 2017
Thank you very much Alex.
From: Alex <nedomacho at gmail.com>
To: gmx-users at gromacs.org; Mohammad Roostaie <mohammad.r0325 at yahoo.com>
Sent: Tuesday, 11 July 2017, 22:54:56
Subject: Re: [gmx-users] Modifying force field for graphene
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
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