pele.potentials.ATLJ

class pele.potentials.ATLJ.ATLJ

Source

class ATLJ(BasePotential):

Lennard Jones + three body Axilrod-Teller term

V = sum_ij VLJ_ij + sum_ijk Z * (1 + 3*cos(t1)*cos(t2)*cos(t3)) / (rij * rjk * rik)**3 )

where t1, t2, t3 are the internal angles of the triangle ijk

Z > 0 stabilizes linear vs. triangular geometries

ATLJ.__init__()

Source

def __init__(self, eps=1.0, sig=1.0, Z=1.0):

simple lennard jones potential