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@OpenFreeEnergy

Open Free Energy

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 155 24

  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 11

  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 37 13

Repositories

Showing 10 of 41 repositories
  • openfe Public

    The Open Free Energy toolkit

    OpenFreeEnergy/openfe’s past year of commit activity
    Python 155 MIT 24 207 27 Updated Mar 13, 2025
  • gufe Public

    grand unified free energy by OpenFE

    OpenFreeEnergy/gufe’s past year of commit activity
    Python 35 MIT 10 96 (1 issue needs help) 22 Updated Mar 13, 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
  • 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 13, 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 1 1 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 73 (3 issues need help) 12 Updated Mar 12, 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 1 45 5 Updated Mar 11, 2025
  • Lomap Public

    Alchemical mutation scoring map

    OpenFreeEnergy/Lomap’s past year of commit activity
    Python 34 MIT 11 11 0 Updated Mar 11, 2025
  • alchemiscale-fah Public

    protocols and compute service for using alchemiscale with Folding@Home

    OpenFreeEnergy/alchemiscale-fah’s past year of commit activity
    Python 2 MIT 0 7 0 Updated Mar 11, 2025
  • IndustryBenchmarks2024 Public

    Repository for the 2024 OpenFE industry benchmark efforts

    OpenFreeEnergy/IndustryBenchmarks2024’s past year of commit activity
    Python 13 MIT 19 9 3 Updated Mar 7, 2025
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