espaloma
Contents:
Installation
Deploy espaloma 0.2.0 force field to parametrize your MM system
Atom typing recovery experiment.
Toy experiment: Molecular mechanics (MM) fitting on subsampled PhAlkEthOH dataset.
Quantum mechanics (QM) fitting experiment.
API Documentation
espaloma.mm
espaloma.mm.angle
espaloma.mm.bond
espaloma.mm.energy
espaloma.mm.functional
espaloma.mm.functional.gaussian
espaloma.mm.functional.harmonic
espaloma.mm.functional.harmonic_harmonic_coupled
espaloma.mm.functional.harmonic_harmonic_periodic_coupled
espaloma.mm.functional.harmonic_periodic_coupled
espaloma.mm.functional.linear_mixture
espaloma.mm.functional.linear_mixture_to_original
espaloma.mm.functional.lj
espaloma.mm.functional.periodic
espaloma.mm.functional.periodic_fixed_phases
espaloma.mm.geometry
espaloma.mm.nonbonded
espaloma.mm.torsion
espaloma.nn
espaloma.graphs
espaloma.data
espaloma
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API Documentation
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espaloma.mm
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espaloma.mm.functional
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espaloma.mm.functional.linear_mixture_to_original
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espaloma.mm.functional.linear_mixture_to_original
espaloma.mm.functional.
linear_mixture_to_original
(
k1
,
k2
,
b1
,
b2
)
[source]
Translating linear mixture coefficients back to original parameterization.