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)
getEnergyList(coords, ilist)

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pele.potentials.LJCut.getEnergy