openfe dev version installs

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Irfan Alibay edited this page Aug 22, 2025 · 12 revisions

Installing Development Versions of `openfe`

⚠️ Use these code versions at your own risk - they're still under development! ⚠️

This is a guide for installing pre-release versions of openfe, meaning that they are not tested.

Experimental Protocols

You can install a version of OpenFE with the experimental ABFE and SepTop Protocols with:

micromamba install -c conda-forge/label/openfe_rc "openfe=1.7.0a1"

Tutorials for running SepTop and ABFEs can be found here:

SepTop: https://github.com/OpenFreeEnergy/ExampleNotebooks/blob/main/openmm_septop/septop_tutorial.ipynb

ABFEs: https://github.com/OpenFreeEnergy/ExampleNotebooks/blob/main/abfe_tutorial/abfe_tutorial.ipynb