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

• Box Vector Conversions

• Apply & Move Periodic Boundary Conditions

• Group Molecules in same PBC image

RMSD & Superimposition

• RMSD

• Superimpose

Thermodynamics & Kinetics

• Transition State Observables

• Kinetic Energy