Tutorials

OpenFE has several tutorial notebooks which are maintained on our Example Notebooks repository. For new users, we recommend the following two:

Relative Free Energies CLI tutorial

The Relative Free Energies with the OpenFE CLI tutorial walks users through how to use the OpenFE command line to calculate relative hydration free energies from a small set of benzene modifications.

Associated with it is also a notebook for how to achieve the same outcomes using the Python API.

Python API Showcase

Our showcase notebook walks users through how to use the main components of OpenFE to create a relative binding free energy calculation.