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.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
  • API Documentation
  • espaloma.mm
  • View page source

espaloma.mm

Modules

angle

bond

energy

functional

geometry

nonbonded

torsion

Previous Next

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

Built with Sphinx using a theme provided by Read the Docs.