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API Overview

This is a listing of the important and most used for an exhaustive (and potentially exhausting) listing see the module index:

Boundary Conditions & Positioning

  • :any:`Box Vector Conversions <../api/geomm.box_vectors>`
  • :any:`Apply & Move Periodic Boundary Conditions <../api/geomm.centering>`
  • :any:`Group Molecules in same PBC image <../api/geomm.grouping>`

RMSD & Superimposition

  • :any:`RMSD <../api/geomm.rmsd>`
  • :any:`Superimpose <../api/geomm.superimpose>`

Thermodynamics & Kinetics

  • :any:`Transition State Observables <../api/geomm.arrhenius>`
  • :any:`Kinetic Energy <../api/geomm.kinetic_energy>`