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@OpenFreeEnergy

Open Free Energy

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 159 25

  2. gufe gufe Public

    core data models of the Open Free Energy ecosystem

    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 13

  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 159 MIT 25 211 33 Updated Apr 23, 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 14 4 Updated Apr 23, 2025
  • ExampleNotebooks Public

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

    OpenFreeEnergy/ExampleNotebooks’s past year of commit activity
    Jupyter Notebook 42 MIT 5 39 4 Updated Apr 23, 2025
  • gufe Public

    core data models of the Open Free Energy ecosystem

    OpenFreeEnergy/gufe’s past year of commit activity
    Python 35 MIT 10 92 (1 issue needs help) 18 Updated Apr 23, 2025
  • alchemiscale.org-site Public

    source files and deployment automation for the alchemiscale.org static site

    OpenFreeEnergy/alchemiscale.org-site’s past year of commit activity
    CSS 0 0 1 0 Updated Apr 21, 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 8 Updated Apr 21, 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 27 8 71 (6 issues need help) 8 Updated Apr 18, 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 Apr 18, 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 8 0 Updated Apr 17, 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 6 Updated Apr 17, 2025
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