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@OpenFreeEnergy

Open Free Energy

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 159 24

  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 36 13

  5. kartograf kartograf Public

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

    Python 28 4

  6. cinnabar cinnabar Public

    Package for consistent reporting of relative free energy results

    Python 39 13

Repositories

Showing 10 of 41 repositories
  • openfe-gromacs Public

    Gromacs-based protocols for Open Free Energy

    OpenFreeEnergy/openfe-gromacs’s past year of commit activity
    Python 1 MIT 0 21 3 Updated May 7, 2025
  • kartograf Public

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

    OpenFreeEnergy/kartograf’s past year of commit activity
    Python 28 MIT 4 13 3 Updated May 5, 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 38 3 Updated May 5, 2025
  • konnektor Public

    Algorithms for various Network Layouts and Tooling for planning FE Calculations

    OpenFreeEnergy/konnektor’s past year of commit activity
    Jupyter Notebook 17 MIT 4 21 6 Updated May 5, 2025
  • pontibus Public

    Experimental OpenFE Protocols for Force Field Evaluation

    OpenFreeEnergy/pontibus’s past year of commit activity
    Python 0 MIT 0 30 0 Updated May 5, 2025
  • openfe Public

    The Open Free Energy toolkit

    OpenFreeEnergy/openfe’s past year of commit activity
    Python 159 MIT 24 213 28 Updated May 5, 2025
  • gufe Public

    core data models of the Open Free Energy ecosystem

    OpenFreeEnergy/gufe’s past year of commit activity
    Python 35 MIT 10 96 (1 issue needs help) 17 Updated May 1, 2025
  • alchemiscale.org-deployment Public

    deployment versioning and artifact generation for alchemiscale.org alchemiscale instances

    OpenFreeEnergy/alchemiscale.org-deployment’s past year of commit activity
    Dockerfile 0 MIT 0 5 0 Updated Apr 30, 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 28 9 72 (6 issues need help) 8 Updated Apr 29, 2025
  • openfreeenergy.github.io Public
    OpenFreeEnergy/openfreeenergy.github.io’s past year of commit activity
    HTML 1 3 13 2 Updated Apr 29, 2025
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