calcualting REBO pairwise energy

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1

Dear Users

Im in the process of calculating pair wise interactions of a nanotube with a hydrocarbon. for the hydrocarbon im using LJ parameters while for nanotube im using REBO 2nd generation without lj and vdw interactions. Please let me know how to calculate total pair wise interaction energy of the nanotube which is purely defined in rebo potential. for hydrocarbon I used eangle ebond edihed etc, I dont know how to calculate the total rebo pair wise interaction energy.

Best wishes

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

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I don't understand your Q. Do you want the interaction energy between
the CNT and the hydrocarbons? If so, you didn't say what potential
you are using for the cross interactions.

Steve