Author Topic: max_force_threshold  (Read 1859 times)

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Offline caliskan

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max_force_threshold
« on: December 27, 2025, 07:44 »
Hello,
My script involves:

method = NVEVelocityVerlet(
    initial_velocity=ConfigurationVelocities(remove_center_of_mass_momentum=True),
    max_force_threshold=10.0 * eV / Angstrom,
)

Here, "max_force_threshold=10.0 * eV / Angstrom," somehow, causes an error:

"NL.ComputerScienceUtilities.Exceptions.NLTypeError: The parameter, max_force_threshold, must be a PhysicalQuantity with units of eV/Ang."

I believe, it should normally work but it ends up with this error.

Thanks for your help in advance,