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get_lennard_jones_potentials
in features.atomic_contact the get_lennard_jones_potentials function ends with
# calculate potentials sigmas = 0.5 * (sigmas1 + sigmas2) epsilons = np.sqrt(sigmas1 * sigmas2) potentials = 4.0 * epsilons * ((sigmas / distances) ** 12 - (sigmas / distances) ** 6)
I suspect it should be (3rd line different)
# calculate potentials sigmas = 0.5 * (sigmas1 + sigmas2) epsilons = np.sqrt(epsilons1 *epsilons2) potentials = 4.0 * epsilons * ((sigmas / distances) ** 12 - (sigmas / distances) ** 6)
can you confirm, please @cbaakman
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DaniBodor
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in features.atomic_contact the
get_lennard_jones_potentials
function ends withI suspect it should be (3rd line different)
can you confirm, please @cbaakman
The text was updated successfully, but these errors were encountered: