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.mm
      • espaloma.mm.angle
      • espaloma.mm.bond
      • espaloma.mm.energy
      • espaloma.mm.functional
      • espaloma.mm.geometry
      • espaloma.mm.nonbonded
      • espaloma.mm.torsion
    • espaloma.nn
    • espaloma.graphs
    • espaloma.data
espaloma
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  • API Documentation »
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espaloma.mm

Modules

espaloma.mm.angle

espaloma.mm.bond

espaloma.mm.energy

espaloma.mm.functional

espaloma.mm.geometry

espaloma.mm.nonbonded

espaloma.mm.torsion

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