espaloma
Contents:
Installation
Deploy espaloma 0.3.2 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.graphs.deploy
espaloma.graphs.deploy.load_forcefield
espaloma.graphs.deploy.openmm_system_from_graph
espaloma.graphs.graph
espaloma.graphs.legacy_force_field
espaloma.graphs.utils
espaloma.data
espaloma
API Documentation
espaloma.graphs
espaloma.graphs.deploy
espaloma.graphs.deploy.load_forcefield
View page source
espaloma.graphs.deploy.load_forcefield
espaloma.graphs.deploy.
load_forcefield
(
forcefield
=
'openff_unconstrained-2.2.1'
)
[source]