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 (even for part of) the
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
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 assembly of
> carbon at
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
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
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 bo
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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