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.data
espaloma.data.collection
espaloma.data.dataset
espaloma.data.md
espaloma.data.md.add_nonbonded_force
espaloma.data.md.get_coulomb_force
espaloma.data.md.subtract_coulomb_force
espaloma.data.md.subtract_nonbonded_force
espaloma.data.md.subtract_nonbonded_force_except_14
espaloma.data.md.MoleculeVacuumSimulation
espaloma.data.md17_utils
espaloma.data.normalize
espaloma.data.qcarchive_utils
espaloma.data.utils
espaloma
API Documentation
espaloma.data
espaloma.data.md
espaloma.data.md.add_nonbonded_force
View page source
espaloma.data.md.add_nonbonded_force
espaloma.data.md.
add_nonbonded_force
(
g
,
forcefield
=
'gaff-1.81'
,
add_charges
=
True
)
[source]