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.legacy_force_field
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espaloma.graphs.legacy_force_field

Classes

LegacyForceField([forcefield])

Class to hold legacy forcefield for typing and parameter assignment.

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