Tutorials

OpenFE has several tutorial notebooks which are maintained on our Example Notebooks repository <https://github.com/OpenFreeEnergy/ExampleNotebooks>__. For new users, we recommend the following two:

Relative Free Energies CLI tutorial

The Relative Free Energies with the OpenFE CLI <https://github.com/OpenFreeEnergy/ExampleNotebooks/blob/main/easy_campaign/cli-tutorial.md>__ 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 <https://github.com/OpenFreeEnergy/ExampleNotebooks/blob/main/easy_campaign/rhfe-python-tutorial.ipynb>__ for how to achieve the same outcomes using the Python API.

Python API Showcase

Our showcase notebook <https://github.com/OpenFreeEnergy/ExampleNotebooks/blob/main/openmm_rbfe/OpenFE_showcase_1_RBFE_of_T4lysozyme.ipynb>__ walks users through how to use the main components of OpenFE to create a relative binding free energy calculation.