[gmx-users] CNT with BN co doping
Dr. Vitaly Chaban
vvchaban at gmail.com
Mon Jun 30 12:02:19 CEST 2014
Simulation of doped nanostructures is much more complicated than
described below. You must account for the effect of your new fragments
on electron density of the entire nanostructure. There is enough
evidence that an additive approach fails here.
Dr. Vitaly V. Chaban
On Mon, Jun 30, 2014 at 11:45 AM, akari karin <j.akarikarin at gmail.com> wrote:
> I am trying to simulate carbon nanotubes with some doping. The way i am
> doping my nanotube is by B-N codoping.
> i generated the structure but stuck with the topology. i know i need to
> have the bonded and nonbonded interaction parameters for Boron and Nitrogen
> to do the work but i dont understand how i can get those.
> i am using the modified oplsaa force field for the simulation of CNT
> structure. will the default parameters in the oplsaa be okay for my
> simulation? if not how can i get the parameters?
> thanks in advance
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