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.geometry.angle
espaloma.mm.geometry.apply_angle
espaloma.mm.geometry.apply_bond
espaloma.mm.geometry.apply_torsion
espaloma.mm.geometry.copy_src
espaloma.mm.geometry.dihedral
espaloma.mm.geometry.distance
espaloma.mm.geometry.geometry_in_graph
espaloma.mm.geometry.reduce_stack
espaloma.mm.geometry.GeometryInGraph
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.geometry
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espaloma.mm.geometry.reduce_stack
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espaloma.mm.geometry.reduce_stack
espaloma.mm.geometry.
reduce_stack
(
msg
,
out
)
[source]
Copy massage and stack.