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.torsion
espaloma.mm.torsion.angle_angle
espaloma.mm.torsion.angle_angle_torsion
espaloma.mm.torsion.angle_torsion
espaloma.mm.torsion.bond_torsion
espaloma.mm.torsion.periodic_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.torsion
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espaloma.mm.torsion.bond_torsion
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espaloma.mm.torsion.bond_torsion
espaloma.mm.torsion.
bond_torsion
(
u_bond_left
,
u_bond_right
,
u_bond_center
,
u_torsion
,
k_side_torsion
,
k_center_torsion
)
[source]