I'm doing a molecular dynamic study on urea wire formation inside of a single walled carbon nano tube. Is there a way to calculate H-bonding energy?

08 August 2017 1 6K Report

I need to calculate hydrogen bonding energy between urea molecules which are inside the tube. Is there a way?

Run 3 individual MDs, including, 1.Urea(s) in water or gas, 2.Urea(s) in nano tube and 3.nano tube without Urea, and then derive the binding energy through equation:

Ebinding= Ecomplex - (EUrea + E nanotube)

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