Author Topic: Adding LJ potential between hBN  (Read 3165 times)

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Offline payam

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Adding LJ potential between hBN
« 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

Offline Anders Blom

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Offline payam

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Re: Adding LJ potential between hBN
« Reply #2 on: July 12, 2016, 22:02 »
You are right. Thanks.

Best regards,
Payam Norouzzadeh