Skip to content
@OpenFreeEnergy

Open Free Energy

README.md

Pinned Loading

  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
  • openfe Public

    The Open Free Energy toolkit

    OpenFreeEnergy/openfe’s past year of commit activity
    Python 152 MIT 23 204 21 Updated Jan 30, 2025
  • gufe Public

    grand unified free energy by OpenFE

    OpenFreeEnergy/gufe’s past year of commit activity
    Python 34 MIT 9 91 (1 issue needs help) 18 Updated Jan 30, 2025
  • IndustryBenchmarks2024 Public

    Repository for the 2024 OpenFE industry benchmark efforts

    OpenFreeEnergy/IndustryBenchmarks2024’s past year of commit activity
    Python 13 MIT 19 11 1 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
  • stratocaster Public
    OpenFreeEnergy/stratocaster’s past year of commit activity
    Python 0 MIT 0 0 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
  • openfe_analysis Public
    OpenFreeEnergy/openfe_analysis’s past year of commit activity
    Python 8 MIT 1 28 3 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
  • 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 24 8 69 (3 issues need help) 9 Updated Jan 25, 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 0 1 Updated Jan 21, 2025
View all repositories

Top languages

Loading…