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@OpenFreeEnergy

Open Free Energy

README.md

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 149 21

  2. gufe gufe Public

    grand unified free energy by OpenFE

    Python 34 9

  3. ExampleNotebooks ExampleNotebooks Public

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

    Jupyter Notebook 40 5

  4. Lomap Lomap Public

    Alchemical mutation scoring map

    Python 33 11

  5. kartograf kartograf Public

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

    Python 26 3

  6. cinnabar cinnabar Public

    Package for consistent reporting of relative free energy results

    Python 37 13

Repositories

Showing 10 of 40 repositories
  • 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 9 2 Updated Jan 9, 2025
  • gufe Public

    grand unified free energy by OpenFE

    OpenFreeEnergy/gufe’s past year of commit activity
    Python 34 MIT 9 81 (1 issue needs help) 13 Updated Jan 9, 2025
  • openfe Public

    The Open Free Energy toolkit

    OpenFreeEnergy/openfe’s past year of commit activity
    Python 149 MIT 21 188 18 Updated Jan 8, 2025
  • kartograf Public

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

    OpenFreeEnergy/kartograf’s past year of commit activity
    Python 26 MIT 3 14 3 Updated Jan 8, 2025
  • IndustryBenchmarks2024 Public

    Repository for the 2024 OpenFE industry benchmark efforts

    OpenFreeEnergy/IndustryBenchmarks2024’s past year of commit activity
    Python 13 MIT 19 2 0 Updated Jan 8, 2025
  • stratocaster Public
    OpenFreeEnergy/stratocaster’s past year of commit activity
    Python 0 MIT 0 0 1 Updated Jan 7, 2025
  • cinnabar Public

    Package for consistent reporting of relative free energy results

    OpenFreeEnergy/cinnabar’s past year of commit activity
    Python 37 MIT 13 45 7 Updated Jan 7, 2025
  • openmmtools Public Forked from choderalab/openmmtools

    A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

    OpenFreeEnergy/openmmtools’s past year of commit activity
    Python 2 MIT 80 0 0 Updated Jan 7, 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 43 5 Updated Jan 7, 2025
  • openfe-gromacs Public

    Gromacs-based protocols for Open Free Energy

    OpenFreeEnergy/openfe-gromacs’s past year of commit activity
    Python 1 MIT 0 20 3 Updated Jan 6, 2025
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