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    41 repositories

    • alchemiscale

      Public
      a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
      distributed-computingdrug-discoveryalchemistry
      Python
      •
      Other
      •9•28•71•11•Updated Jul 8, 2025Jul 8, 2025

    • openfe-gromacs

      Public
      Gromacs-based protocols for Open Free Energy
      Python
      •
      MIT License
      •1•2•23•4•Updated Jul 7, 2025Jul 7, 2025

    • konnektor

      Public
      Algorithms for various Network Layouts and Tooling for planning FE Calculations
      pythonfree-energy-calculationsnetwork-planningopenfe
      Jupyter Notebook
      •
      MIT License
      •4•19•29•2•Updated Jul 7, 2025Jul 7, 2025

    • feflow

      Public
      Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
      Python
      •
      MIT License
      •2•14•49•7•Updated Jul 7, 2025Jul 7, 2025

    • openfe

      Public
      The Open Free Energy toolkit
      molecular-dynamicscomputational-chemistryfree-energybiophysicsfree-energy-calculations
      Python
      •
      MIT License
      •28•180•274•22•Updated Jul 4, 2025Jul 4, 2025

    • IndustryBenchmarks2024

      Public
      Repository for the 2024 OpenFE industry benchmark efforts
      Python
      •
      MIT License
      •20•22•8•5•Updated Jul 4, 2025Jul 4, 2025

    • stratocaster

      Public
      Python
      •
      MIT License
      •1•0•1•1•Updated Jul 4, 2025Jul 4, 2025

    • gufe

      Public
      core data models of the Open Free Energy ecosystem
      Python
      •
      MIT License
      •10•36•95•16•Updated Jul 2, 2025Jul 2, 2025

    • openfreeenergy.github.io

      Public
      HTML
      •3•1•15•2•Updated Jun 27, 2025Jun 27, 2025

    • ExampleNotebooks

      Public
      Notebooks demonstrating how to do simple tasks related to free energy calculations.
      Jupyter Notebook
      •
      MIT License
      •6•45•37•4•Updated Jun 26, 2025Jun 26, 2025

    • kartograf

      Public
      This package contains tools for setting up hybrid-topology FE calculations
      pythonfree-energy-calculationshybrid-topologyopenfeatom-mapping
      Python
      •
      MIT License
      •4•29•18•3•Updated Jun 25, 2025Jun 25, 2025

    • pontibus

      Public
      Experimental OpenFE Protocols for Force Field Evaluation
      Python
      •
      MIT License
      •1•0•36•2•Updated Jun 23, 2025Jun 23, 2025

    • cinnabar

      Public
      Package for consistent reporting of relative free energy results
      Python
      •
      MIT License
      •12•39•47•7•Updated Jun 16, 2025Jun 16, 2025

    • openfe-benchmarks

      Public
      Jupyter Notebook
      •
      MIT License
      •1•9•33•4•Updated Jun 10, 2025Jun 10, 2025

    • openfe_protocol_utils

      Public
      Utilities for OpenFE Protocols
      Python
      •
      MIT License
      •0•0•0•0•Updated Jun 4, 2025Jun 4, 2025

    • alchemiscale.org-site

      Public
      source files and deployment automation for the alchemiscale.org static site
      CSS
      •0•0•1•0•Updated Jun 3, 2025Jun 3, 2025

    • alchemiscale.org-deployment

      Public
      deployment versioning and artifact generation for alchemiscale.org alchemiscale instances
      Dockerfile
      •
      MIT License
      •0•0•5•0•Updated Apr 30, 2025Apr 30, 2025

    • alchemiscale-fah

      Public
      protocols and compute service for using alchemiscale with Folding@Home
      distributed-computingdrug-discoveryalchemistry
      Python
      •
      MIT License
      •0•2•10•0•Updated Apr 29, 2025Apr 29, 2025

    • ofe-sphinx-theme

      Public
      Sphinx theme for Open Free Energy software based on the PyData theme.
      SCSS
      •
      MIT License
      •0•1•0•0•Updated Apr 24, 2025Apr 24, 2025

    • Lomap

      Public
      Alchemical mutation scoring map
      Python
      •
      MIT License
      •13•39•15•0•Updated Mar 11, 2025Mar 11, 2025

    • .github

      Public
      Default OpenFE community files
      MIT License
      •0•1•0•0•Updated Feb 21, 2025Feb 21, 2025

    • openfe_analysis

      Public
      Python
      •
      MIT License
      •1•8•23•2•Updated Feb 3, 2025Feb 3, 2025

    • exorcist

      Public
      Daemonless campaign-scale simulation orchestration
      Python
      •
      MIT License
      •0•0•9•4•Updated Jan 26, 2025Jan 26, 2025

    • openmmtools

      Public
      A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
      Python
      •
      MIT License
      •86•2•0•0•Updated Jan 7, 2025Jan 7, 2025

    • protein-ligand-benchmark

      Public
      Protein-Ligand Benchmark Dataset for Free Energy Calculations
      Python
      •
      MIT License
      •16•1•3•0•Updated Jul 1, 2024Jul 1, 2024

    • OMSF_workshop2024

      Public
      Materials and assets for the 2024 OMSF workshop
      MIT License
      •0•5•0•0•Updated May 16, 2024May 16, 2024

    • openfe_skunkworks

      Public
      experimental toybox
      Python
      •
      MIT License
      •1•3•2•1•Updated Apr 18, 2024Apr 18, 2024

    • pdbinf

      Public
      Python
      •
      MIT License
      •0•7•2•0•Updated Mar 23, 2024Mar 23, 2024

    • validation-benchmarks

      Public
      Validation benchmark sets for free energy calculations
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Nov 2, 2023Nov 2, 2023

    • SeparatedTopologies

      Public
      Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
      Python
      •
      MIT License
      •9•0•0•0•Updated Sep 14, 2023Sep 14, 2023