pele.potentials.LJpshift

class pele.potentials.LJpshift(natoms, ntypeA, boxl=None, rcut=2.5, epsBB=0.5, sigBB=0.88, epsAB=1.5, sigAB=0.8)

binary lennard jones potential with smooth cutoff

Methods

NumericalDerivative(coords[, eps])	return the gradient calculated numerically
NumericalHessian(coords[, eps])	return the Hessian matrix of second derivatives computed numerically
getEnergy(coords)	return the energy at the given coordinates
getEnergyGradient(coords)	return the energy and gradient at the given coordinates
getEnergyGradientHessian(coords)	return the energy, gradient, and Hessian at the given coordinates
getEnergyGradientNumerical(coords)
getGradient(coords)	return the gradient at the given coordinates
getHessian(coords)	return the hessian
test_potential(coords[, eps])	print some information testing whether the analytical gradients are correct

Attributes