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 <vvcha...@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 <jm3...@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-requ...@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-requ...@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-requ...@gromacs.org.
