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QuantumATK => General Questions and Answers => Topic started by: payam on July 12, 2016, 21:38

Title: Adding LJ potential between hBN
Post by: payam on July 12, 2016, 21:38

Hello,
How can I add LJ potential between layers of hBN?
are sigma and epsilon the parameters of LJ potential in the following lines from the python script?
potentialSet.addParticleType(ParticleType(symbol='B', mass=10.811 * atomic_mass_unit, charge=None, sigma=None, sigma14=None, epsilon=None, epsilon14=None, atomicNumber=5))
potentialSet.addParticleType(ParticleType(symbol='N', mass=14.0067 * atomic_mass_unit, charge=None, sigma=None, sigma14=None, epsilon=None, epsilon14=None, atomicNumber=7))

Best regards,
Payam Norouzzadeh

Title: Re: Adding LJ potential between hBN
Post by: Anders Blom on July 12, 2016, 21:56

See http://docs.quantumwise.com/tutorials/combining_potentials.html
and
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.lennardjonespotential.html
It should answer all questions

Title: Re: Adding LJ potential between hBN
Post by: payam on July 12, 2016, 22:02

You are right. Thanks.

Best regards,
Payam Norouzzadeh