This package contains tools for setting up hybrid-topology FE calculations
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Updated
Aug 3, 2026 - Python
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openfe
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Molecular dynamics pre- and post-processing toolkit.
python cheminformatics clustering structural-biology molecular-dynamics pytorch openmm computational-chemistry pca tica rdkit numba free-energy gromacs trajectory-analysis mdtraj cupy jax md-analysis openfe
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Jul 30, 2026 - Python
Alchemical free-energy and FEP workflows for computer-aided drug discovery.
molecular-dynamics computational-chemistry drug-discovery free-energy cadd alchemical-free-energy fep openfe medicinal-chemistry rbfe abfe
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Updated
Jul 4, 2026 - Python
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