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suspected mistake in get_lennard_jones_potentials function #218

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DaniBodor opened this issue Nov 1, 2022 · 1 comment · Fixed by #220
Closed

suspected mistake in get_lennard_jones_potentials function #218

DaniBodor opened this issue Nov 1, 2022 · 1 comment · Fixed by #220
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@DaniBodor
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DaniBodor commented Nov 1, 2022

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

@DaniBodor DaniBodor added the bug Something isn't working label Nov 1, 2022
@cbaakman
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cbaakman commented Nov 1, 2022

Yes, sorry about the mistake!

@DaniBodor DaniBodor linked a pull request Nov 1, 2022 that will close this issue
@DaniBodor DaniBodor linked a pull request Nov 1, 2022 that will close this issue
@DaniBodor DaniBodor self-assigned this Nov 8, 2022
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