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@OpenFreeEnergy

Open Free Energy

README.md

Open Free Energy

https://openfree.energy/

September 2026 Please take our survey about how we can improve our documentation!

We are working to empower users to get started faster and accomplish more with our software. We need your feedback to help us prioritize which of these improvements would make the greatest impact to the largest number of our users.

This survey is in three parts. Parts 2 (Installation) and 3 (LLMs) may not be relevant to all users. Completing all three sections should take no more than 15 minutes of your time. All questions are optional.

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 338 57

  2. ExampleNotebooks ExampleNotebooks Public

    Notebooks demonstrating how to do simple tasks related to free energy calculations.

    Jupyter Notebook 70 15

  3. gufe gufe Public

    core data models of the Open Free Energy ecosystem

    Python 45 13

  4. kartograf kartograf Public

    This package contains tools for setting up hybrid-topology FE calculations

    Python 40 7

  5. cinnabar cinnabar Public

    Package for consistent reporting of relative free energy results

    Python 43 16

  6. Lomap Lomap Public

    Alchemical mutation scoring map

    Python 45 16

Repositories

Showing 10 of 48 repositories
  • openfe Public

    The Open Free Energy toolkit

    OpenFreeEnergy/openfe's past year of commit activity
    Python 338 MIT 57 408 (1 issue needs help) 40 Updated Oct 7, 2026
  • ExampleNotebooks Public

    Notebooks demonstrating how to do simple tasks related to free energy calculations.

    OpenFreeEnergy/ExampleNotebooks's past year of commit activity
    Jupyter Notebook 70 MIT 15 41 6 Updated Oct 7, 2026
  • openfe_analysis Public

    Structural analysis tools for OpenFE free energy calculations, built on MDAnalysis.

    OpenFreeEnergy/openfe_analysis's past year of commit activity
    Python 20 MIT 2 20 5 Updated Oct 6, 2026
  • konnektor Public

    Algorithms for various Network Layouts and Tooling for planning FE Calculations

    OpenFreeEnergy/konnektor's past year of commit activity
    Jupyter Notebook 25 MIT 5 28 8 Updated Oct 5, 2026
  • gufe Public

    core data models of the Open Free Energy ecosystem

    OpenFreeEnergy/gufe's past year of commit activity
    Python 45 MIT 13 118 (1 issue needs help) 18 Updated Oct 5, 2026
  • openfe-gromacs Public

    Gromacs-based protocols for Open Free Energy

    OpenFreeEnergy/openfe-gromacs's past year of commit activity
    Python 4 MIT 1 26 3 Updated Oct 5, 2026
  • Lomap Public

    Alchemical mutation scoring map

    OpenFreeEnergy/Lomap's past year of commit activity
    Python 45 MIT 16 19 1 Updated Oct 5, 2026
  • pontibus Public

    Experimental OpenFE Protocols for Force Field Evaluation

    OpenFreeEnergy/pontibus's past year of commit activity
    Python 5 MIT 3 49 5 Updated Oct 5, 2026
  • cinnabar Public

    Package for consistent reporting of relative free energy results

    OpenFreeEnergy/cinnabar's past year of commit activity
    Python 43 MIT 16 37 5 Updated Oct 5, 2026
  • feflow Public

    Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits

    OpenFreeEnergy/feflow's past year of commit activity
    Python 20 MIT 4 45 8 Updated Oct 5, 2026
View all repositories