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

[VITALY V. CHABAN]

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 <jm3745 at columbia.edu>
wrote:

> Hi Vitaly
>   Thanks for pointing to the paper.
>   Based on the paper, "GR was simulated as a non-polarizable assembly of
> carbon atoms linked by harmonic potentials with the following bonded
> parameters: distance (C–C)= 1.41 nm, angle (C–C–C) = 120 , dihedral (C–C–C
> –C) =0 "
>  Can you please specify what were the values of force-constant used for
> bonds, angle and dihedrals ?
> Jagannath
>
>
>
> On Thu, Jan 14, 2016 at 6:53 PM, VITALY V. CHABAN <vvchaban at gmail.com>
> wrote:
>
>> 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 AM, jagannath mondal <jm3745 at columbia.edu>
>> 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.
>> >
>> > Jagannath
>> > --
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>