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@OpenFreeEnergy

Open Free Energy

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  1. openfe openfe Public

    The Open Free Energy toolkit

    Python 136 19

  2. gufe gufe Public

    grand unified free energy by OpenFE

    Python 29 9

  3. ExampleNotebooks ExampleNotebooks Public

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

    Jupyter Notebook 32 4

  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 23 1

  6. cinnabar cinnabar Public

    Package for consistent reporting of relative free energy results

    Python 37 12

Repositories

Showing 10 of 39 repositories
  • ExampleNotebooks Public

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

    OpenFreeEnergy/ExampleNotebooks’s past year of commit activity
    Jupyter Notebook 32 MIT 4 35 4 Updated Oct 10, 2024
  • IndustryBenchmarks2024 Public

    Repository for the 2024 OpenFE industry benchmark efforts

    OpenFreeEnergy/IndustryBenchmarks2024’s past year of commit activity
    Python 8 MIT 18 9 5 Updated Oct 10, 2024
  • openfe Public

    The Open Free Energy toolkit

    OpenFreeEnergy/openfe’s past year of commit activity
    Python 136 MIT 19 163 18 Updated Oct 9, 2024
  • 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 23 MIT 8 71 (3 issues need help) 14 Updated Oct 8, 2024
  • 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 Oct 8, 2024
  • openfe-gromacs Public

    Gromacs-based protocols for Open Free Energy

    OpenFreeEnergy/openfe-gromacs’s past year of commit activity
    Python 1 MIT 0 20 2 Updated Oct 8, 2024
  • 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 13 MIT 1 41 6 Updated Oct 7, 2024
  • stratocaster Public
    OpenFreeEnergy/stratocaster’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Oct 6, 2024
  • pontibus Public

    Experimental OpenFE Protocols for Force Field Evaluation

    OpenFreeEnergy/pontibus’s past year of commit activity
    Python 0 MIT 0 20 0 Updated Oct 5, 2024
  • 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 77 0 0 Updated Oct 1, 2024
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