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.energy.apply_angle
espaloma.mm.energy.apply_angle_ii
espaloma.mm.energy.apply_angle_linear_mixture
espaloma.mm.energy.apply_bond
espaloma.mm.energy.apply_bond_gaussian
espaloma.mm.energy.apply_bond_ii
espaloma.mm.energy.apply_bond_linear_mixture
espaloma.mm.energy.apply_coulomb
espaloma.mm.energy.apply_improper_torsion
espaloma.mm.energy.apply_nonbonded
espaloma.mm.energy.apply_torsion
espaloma.mm.energy.apply_torsion_ii
espaloma.mm.energy.energy_in_graph
espaloma.mm.energy.energy_in_graph_ii
espaloma.mm.energy.CarryII
espaloma.mm.energy.EnergyInGraph
espaloma.mm.energy.EnergyInGraphII
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.energy
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espaloma.mm.energy.apply_improper_torsion
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espaloma.mm.energy.apply_improper_torsion
espaloma.mm.energy.
apply_improper_torsion
(
nodes
,
suffix
=
''
)
[source]
Improper torsion energy in nodes.