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

[jagannath mondal]

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
> > --
> > Gromacs Users mailing list
> >
> > * Please search the archive at
> > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> > posting!
> >
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> > * For (un)subscribe requests visit
> > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> > send a mail to gmx-users-request at gromacs.org.
> >
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>