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.
Python 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