pele.potentials.LJCut#

class pele.potentials.LJCut(eps=1.0, sig=1.0, rcut=2.5, boxl=None)[source]#: lennard jones potential with a cutoff that is continuous and smooth

Methods

`getEnergy`(coords)
`getEnergyGradient`(coords)
`getEnergyGradientList`(coords, ilist)	return the energy and gradient of select interactions defined in ilist
`getEnergyList`(coords, ilist)	the energy of select interactions defined in ilist

Attributes