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OpenFreeEnergy

  • Description

    is a Python package for executing alchemical free energy calculations.

  • Usage

    To list all executables provided by OpenFreeEnergy, run: $ sbgrid-list open-free-energy Copy to clipboard

  • Installation

    Use the following command to install this title with the CLI client: $ sbgrid-cli install open-free-energy Copy to clipboard Available operating systems: Linux 64, OS X INTEL

  • Citation Note

    Please cite the following URL: https://github.com/OpenFreeEnergy/openfe

  • Webinars

    Open Free Energy - An Open Source Ecosystem for Calculating Free Energies

    SBGrid webinars are hosted with partial support from the NIH R25 Continuing Education for Structural Biology Mentors #GM151273, in collaboration with Co-PI Jamaine Davis of Belmont University.

    Topic:
    Open Free Energy - An Open Source Ecosystem for Calculating Free Energies

    Alyssa Travitz, PhD
    Senior Research Software Engineer, Open Molecular Software Foundation

    Host: Pete Meyer
    Recorded on February 10, 2026

    For more information on Open Free Energy:
    https://sbgrid.org/software/titles/open-free-energy
    https://docs.openfree.energy/en/latest/

    Demo Notebook:
    https://github.com/openFreeEnergy/openfe-demo

    Presentation Slides:
    https://drive.google.com/file/d/1rZVNUb27SLCuVUG4Z3t1G9GTjO3B56uu/view?usp=sharing

  • Keywords

    Drug Discovery

  • Default Versions

    Linux 64:  1.7.0 (9.7 GB)
    OS X INTEL:  1.7.0 (4.3 GB)

  • Other Versions

      Linux 64:

      1.6.0 (5.2 GB) , 1.6.1 (5.1 GB)

    • OS X INTEL:

      1.6.0 (4.4 GB) , 1.6.1 (4.2 GB)

  • Developers

    Mike Henry, Joshua Horton, David L. Mobley, Hannah Baumann, Irfan Alibay, James R. Baggs Eastwood, Alyssa Travitz

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