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BasePotential.getGradient()

pele /
Potentials (pele.potentials) /
pele.potentials.BasePotential /
pele.potentials.BasePotential.getGradient

pele.potentials.BasePotential.getGradient#

BasePotential.getGradient(coords)[source]#: return the gradient at the given coordinates

pele.potentials.BasePotential.getEnergyGradientNumerical

pele.potentials.BasePotential.getHessian

2012–2026, the pele developers

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