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.nn
espaloma.graphs
espaloma.data
espaloma.data.collection
espaloma.data.dataset
espaloma.data.md
espaloma.data.md17_utils
espaloma.data.md17_utils.get_molecule
espaloma.data.md17_utils.realize_molecule
espaloma.data.md17_utils.sum_offsets
espaloma.data.normalize
espaloma.data.qcarchive_utils
espaloma.data.utils
espaloma
»
API Documentation
»
espaloma.data
»
espaloma.data.md17_utils
»
espaloma.data.md17_utils.realize_molecule
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espaloma.data.md17_utils.realize_molecule
espaloma.data.md17_utils.
realize_molecule
(
data
,
name
,
smiles
=
None
,
first
=
-
1
,
subtract_nonbonded
=
True
)
[source]