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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 41 5

  4. Lomap Lomap Public

    Alchemical mutation scoring map

    Python 34 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 38 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 25 211 29 Updated Mar 24, 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 47 7 Updated Mar 24, 2025
  • openfreeenergy.github.io Public
    OpenFreeEnergy/openfreeenergy.github.io’s past year of commit activity
    HTML 1 3 12 3 Updated Mar 24, 2025
  • gufe Public

    grand unified free energy by OpenFE

    OpenFreeEnergy/gufe’s past year of commit activity
    Python 35 MIT 10 92 (1 issue needs help) 18 Updated Mar 24, 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
  • IndustryBenchmarks2024 Public

    Repository for the 2024 OpenFE industry benchmark efforts

    OpenFreeEnergy/IndustryBenchmarks2024’s past year of commit activity
    Python 15 MIT 19 7 2 Updated Mar 18, 2025
  • ofe-sphinx-theme Public

    Sphinx theme for Open Free Energy software based on the PyData theme.

    OpenFreeEnergy/ofe-sphinx-theme’s past year of commit activity
    SCSS 1 MIT 0 0 0 Updated Mar 14, 2025
  • pontibus Public

    Experimental OpenFE Protocols for Force Field Evaluation

    OpenFreeEnergy/pontibus’s past year of commit activity
    Python 0 MIT 0 29 0 Updated Mar 14, 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 5 Updated Mar 13, 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 75 (3 issues need help) 13 Updated Mar 12, 2025
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