Reference

This contains details of the Python API as well as a reference to the command line interface.

Note

We have reproduced API documentation from the gufe package here for convenience. gufe serves as a foundation layer for openfe, providing abstract base classes and object models, and so might be more useful for developers.

• OpenFE API Reference
  • Chemical Systems and Components
  • Atom Mappings
  • Ligand Network Tools
  • Simulation Campaign Planning
  • Defining and Executing Simulations
  • OpenMM Relative Free Energy Protocol
  • OpenMM Absolute Solvation Free Energy Protocol
  • OpenMM Absolute Binding Free Energy Protocol
  • OpenMM Separated Topologies Protocol
  • OpenMM Molecular Dynamics (MD) Protocol
  • OpenMM Protocol Settings
• CLI Reference
  • charge-molecules command
  • plan-rhfe-network command
  • plan-rbfe-network command
  • quickrun command
  • gather command