[gmx-users] CNT with BN co doping

akari karin j.akarikarin at gmail.com
Mon Jun 30 11:45:26 CEST 2014

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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