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@OpenFreeEnergy

Open Free Energy

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 152 23

  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 25 3

  6. cinnabar cinnabar Public

    Package for consistent reporting of relative free energy results

    Python 37 13

Repositories

Showing 10 of 40 repositories
  • pontibus Public

    Experimental OpenFE Protocols for Force Field Evaluation

    OpenFreeEnergy/pontibus’s past year of commit activity
    Python 0 MIT 0 29 0 Updated Feb 3, 2025
  • openfe Public

    The Open Free Energy toolkit

    OpenFreeEnergy/openfe’s past year of commit activity
    Python 152 MIT 23 206 21 Updated Jan 31, 2025
  • stratocaster Public
    OpenFreeEnergy/stratocaster’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Jan 31, 2025
  • openfe_analysis Public
    OpenFreeEnergy/openfe_analysis’s past year of commit activity
    Python 8 MIT 1 27 2 Updated Jan 31, 2025
  • IndustryBenchmarks2024 Public

    Repository for the 2024 OpenFE industry benchmark efforts

    OpenFreeEnergy/IndustryBenchmarks2024’s past year of commit activity
    Python 13 MIT 19 12 2 Updated Jan 31, 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 11 MIT 1 44 5 Updated Jan 30, 2025
  • gufe Public

    grand unified free energy by OpenFE

    OpenFreeEnergy/gufe’s past year of commit activity
    Python 34 MIT 9 93 (1 issue needs help) 16 Updated Jan 30, 2025
  • Lomap Public

    Alchemical mutation scoring map

    OpenFreeEnergy/Lomap’s past year of commit activity
    Python 33 MIT 11 12 0 Updated Jan 29, 2025
  • openfreeenergy.github.io Public
    OpenFreeEnergy/openfreeenergy.github.io’s past year of commit activity
    HTML 1 2 16 2 Updated Jan 29, 2025
  • exorcist Public

    Daemonless campaign-scale simulation orchestration

    OpenFreeEnergy/exorcist’s past year of commit activity
    Python 0 MIT 0 9 4 Updated Jan 26, 2025
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