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.angle.angle_high
espaloma.mm.angle.bond_angle
espaloma.mm.angle.bond_bond
espaloma.mm.angle.harmonic_angle
espaloma.mm.angle.linear_mixture_angle
espaloma.mm.angle.urey_bradley
espaloma.mm.bond
espaloma.mm.energy
espaloma.mm.functional
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.angle
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espaloma.mm.angle.urey_bradley
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espaloma.mm.angle.urey_bradley
espaloma.mm.angle.
urey_bradley
(
x_between
,
coefficients
,
phases
)
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