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.geometry
espaloma.mm.nonbonded
espaloma.mm.nonbonded.arithmetic_mean
espaloma.mm.nonbonded.coulomb
espaloma.mm.nonbonded.geometric_mean
espaloma.mm.nonbonded.lj_12_6
espaloma.mm.nonbonded.lj_9_6
espaloma.mm.nonbonded.lorentz_berthelot
espaloma.mm.nonbonded.multiply_charges
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.nonbonded
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espaloma.mm.nonbonded.arithmetic_mean
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espaloma.mm.nonbonded.arithmetic_mean
espaloma.mm.nonbonded.
arithmetic_mean
(
msg
=
'm'
,
out
=
'sigma'
)
[source]