Re: [gmx-users] how to maintain planarity of graphene sheet

I checked. They are from AMBER. On Fri, Jan 15, 2016 at 5:50 AM, jagannath mondal wrote: > Hi Vitaly > > Unfortunately, the paper does not mention anything about whether the > forcefields for graphene were taken from OPLS or AMBER. > If I could get the topology file

Re: [gmx-users] how to maintain planarity of graphene sheet

On 1/14/16 2:13 AM, jagannath mondal wrote: Hi Which restraints can one use to maintain planarity of graphene sheets while performing MD simulations of their association ? I guess flat-bottommed restraints will not work. Planarity is governed by dihedrals, either proper, improper, or

Re: [gmx-users] how to maintain planarity of graphene sheet

By using high force constants for all bonded terms. An ideally planar graphene in the solution/dispersion is an unphysical model though. You must read literature for further insights: http://pubs.rsc.org/en/content/articlelanding/2015/ra/c5ra16857k#!divAbstract On Thu, Jan 14, 2016 at 5:13

Re: [gmx-users] how to maintain planarity of graphene sheet

The force constants were either from OPLS or from AMBER (which of these is referenced in the paper?) On Thu, Jan 14, 2016 at 5:40 PM, jagannath mondal wrote: > Hi Vitaly > Thanks for pointing to the paper. > Based on the paper, "GR was simulated as a non-polarizable

Re: [gmx-users] how to maintain planarity of graphene sheet

Hi Vitaly Unfortunately, the paper does not mention anything about whether the forcefields for graphene were taken from OPLS or AMBER. If I could get the topology file (even for part of) the graphene , it would have been very helpful. I could have replicated and improvised the topology files