reference.rst

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>`