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
  • »
  • Overview: module code

All modules for which code is available

  • espaloma.data.collection
  • espaloma.data.dataset
  • espaloma.data.md
  • espaloma.data.md17_utils
  • espaloma.data.normalize
  • espaloma.data.qcarchive_utils
  • espaloma.data.utils
  • espaloma.graphs.deploy
  • espaloma.graphs.graph
  • espaloma.graphs.legacy_force_field
  • espaloma.graphs.utils.offmol_indices
  • espaloma.graphs.utils.read_heterogeneous_graph
  • espaloma.graphs.utils.read_homogeneous_graph
  • espaloma.graphs.utils.regenerate_impropers
  • espaloma.mm.angle
  • espaloma.mm.bond
  • espaloma.mm.energy
  • espaloma.mm.functional
  • espaloma.mm.geometry
  • espaloma.mm.nonbonded
  • espaloma.mm.torsion
  • espaloma.nn.baselines
  • espaloma.nn.layers.dgl_legacy
  • espaloma.nn.readout.base_readout
  • espaloma.nn.readout.charge_equilibrium
  • espaloma.nn.readout.graph_level_readout
  • espaloma.nn.readout.janossy
  • espaloma.nn.readout.node_typing
  • espaloma.nn.sequential

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

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