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

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espaloma.graphs.utils.offmol_indices.atom_indices
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espaloma.graphs.utils.offmol_indices.atom_indices

espaloma.graphs.utils.offmol_indices.atom_indices(offmol: openff.toolkit.topology.molecule.Molecule) → numpy.ndarray[source]

© Copyright 2020, Yuanqing Wang @ choderalab // MSKCC..

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