OPLSAA and REBO

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1

Dear Experts

Im hoping to simulate an interaction with a hydrocarbon with a nanotube, for this Im hoping to use AIREBO and OPLSAA type nonbonded interactions. to do this I used pair_style hybrid.

My input is

#hybrid potentials

pair_style hybrid airebo 2.0 0 0 lj/cut/coul/cut 12.0

OPLS type lj interactions

special_bonds lj/coul 0.0 0.0 0.5

I have 13 atom types and atom type 13 is the carbon in the nanotube which I use the REBO type potential

pair_coeff * * airebo CH.airebo NULL NULL NULL NULL NULL NULL NULL NULL NULL NULL NULL NULL C
#this is used to assign the OPLSAA-type lj parameters

pair_coeff 3 3 lj/cut/coul/cut 0.0073 0.1397 12.0 12.0

Is the above method correct, if not please give me some advice

Best

Milinda Samaraweera
University of Connecticut
Department of Chemistry
55 N Eagleville road
unit 3060
Storrs CT
USA

2

Your input won't be any more or less correct on somebody's say so. If you want to confirm the correctness of your setup, should devise some very small test systems and see if they behave as expected. Axel.

3

That's the right idea, assumuing you use pair coeff for lj/cut/coul/cut
to assign interactions for all the other 12 types.

Steve