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@OpenFreeEnergy

Open Free Energy

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 157 25

  2. gufe gufe Public

    grand unified free energy by OpenFE

    Python 35 10

  3. ExampleNotebooks ExampleNotebooks Public

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

    Jupyter Notebook 42 5

  4. Lomap Lomap Public

    Alchemical mutation scoring map

    Python 35 12

  5. kartograf kartograf Public

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

    Python 27 4

  6. cinnabar cinnabar Public

    Package for consistent reporting of relative free energy results

    Python 39 13

Repositories

Showing 10 of 41 repositories
  • openfe Public

    The Open Free Energy toolkit

    OpenFreeEnergy/openfe’s past year of commit activity
    Python 157 MIT 25 213 26 Updated Apr 2, 2025
  • gufe Public

    grand unified free energy by OpenFE

    OpenFreeEnergy/gufe’s past year of commit activity
    Python 35 MIT 10 97 (1 issue needs help) 19 Updated Apr 2, 2025
  • 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 12 MIT 2 46 5 Updated Apr 2, 2025
  • IndustryBenchmarks2024 Public

    Repository for the 2024 OpenFE industry benchmark efforts

    OpenFreeEnergy/IndustryBenchmarks2024’s past year of commit activity
    Python 16 MIT 19 7 2 Updated Apr 2, 2025
  • openfe-benchmarks Public
    OpenFreeEnergy/openfe-benchmarks’s past year of commit activity
    Jupyter Notebook 8 MIT 1 33 2 Updated Apr 2, 2025
  • openfreeenergy.github.io Public
    OpenFreeEnergy/openfreeenergy.github.io’s past year of commit activity
    HTML 1 3 16 2 Updated Apr 2, 2025
  • alchemiscale Public

    a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home

    OpenFreeEnergy/alchemiscale’s past year of commit activity
    Python 26 8 70 (4 issues need help) 9 Updated Apr 1, 2025
  • konnektor Public

    Algorithms for various Network Layouts and Tooling for planning FE Calculations

    OpenFreeEnergy/konnektor’s past year of commit activity
    Jupyter Notebook 16 MIT 4 21 6 Updated Mar 31, 2025
  • cinnabar Public

    Package for consistent reporting of relative free energy results

    OpenFreeEnergy/cinnabar’s past year of commit activity
    Python 39 MIT 13 45 7 Updated Mar 28, 2025
  • kartograf Public

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

    OpenFreeEnergy/kartograf’s past year of commit activity
    Python 27 MIT 4 13 2 Updated Mar 19, 2025
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