Skip to content

@OpenFreeEnergy Open Free Energy

All

    Repositories list

    47 repositories

    • alchemiscale.org-deployment

      Public
      deployment versioning and artifact generation for alchemiscale.org alchemiscale instances
      HCL
      •
      MIT License
      •1•0•6•1•Updated Aug 26, 2026Aug 26, 2026

    • openfe

      Public
      The Open Free Energy toolkit
      molecular-dynamicscomputational-chemistryfree-energy
      molecular-dynamicscomputational-chemistryfree-energybiophysicsfree-energy-calculations
      Python
      •
      MIT License
      •53•323•396•36•Updated Aug 26, 2026Aug 26, 2026

    • openfe-demo

      Public
      A short demo showing basic OpenFE functionality.
      Jupyter Notebook
      •
      MIT License
      •1•1•0•1•Updated Aug 26, 2026Aug 26, 2026

    • openfe-benchmarks

      Public
      Python
      •
      MIT License
      •2•13•27•7•Updated Aug 26, 2026Aug 26, 2026

    • openfe-failure-cases

      Public
      A collection of reproducible openfe protocol failure cases resulting in NaN results.
      MIT License
      •0•5•0•3•Updated Aug 25, 2026Aug 25, 2026

    • openfreeenergy.github.io

      Public
      HTML
      •3•2•12•3•Updated Aug 25, 2026Aug 25, 2026

    • exorcist

      Public
      Daemonless campaign-scale simulation orchestration
      Python
      •
      MIT License
      •1•2•15•6•Updated Aug 21, 2026Aug 21, 2026

    • gufe

      Public
      core data models of the Open Free Energy ecosystem
      Python
      •
      MIT License
      •13•44•113•18•Updated Aug 21, 2026Aug 21, 2026

    • pontibus

      Public
      Experimental OpenFE Protocols for Force Field Evaluation
      Python
      •
      MIT License
      •3•5•46•4•Updated Aug 21, 2026Aug 21, 2026

    • ExampleNotebooks

      Public
      Notebooks demonstrating how to do simple tasks related to free energy calculations.
      Jupyter Notebook
      •
      MIT License
      •15•69•42•6•Updated Aug 19, 2026Aug 19, 2026

    • alchemiscale-fah

      Public
      protocols and compute service for using alchemiscale with Folding@Home
      distributed-computingdrug-discoveryalchemistry
      distributed-computingdrug-discoveryalchemistry
      Python
      •
      MIT License
      •0•3•8•2•Updated Aug 19, 2026Aug 19, 2026

    • konnektor

      Public
      Algorithms for various Network Layouts and Tooling for planning FE Calculations
      pythonfree-energy-calculationsnetwork-planning
      pythonfree-energy-calculationsnetwork-planningopenfe
      Jupyter Notebook
      •
      MIT License
      •5•24•31•8•Updated Aug 14, 2026Aug 14, 2026

    • openfe_analysis

      Public
      Structural analysis tools for OpenFE free energy calculations, built on MDAnalysis.
      molecular-dynamicsfree-energy-calculationsmolecular-dynamics-analysis
      molecular-dynamicsfree-energy-calculationsmolecular-dynamics-analysis
      Python
      •
      MIT License
      •2•20•19•5•Updated Aug 13, 2026Aug 13, 2026

    • .github

      Public
      Default OpenFE community files
      MIT License
      •0•0•0•0•Updated Aug 12, 2026Aug 12, 2026

    • kartograf

      Public
      This package contains tools for setting up hybrid-topology FE calculations
      pythonfree-energy-calculationshybrid-topology
      pythonfree-energy-calculationshybrid-topologyopenfeatom-mapping
      Python
      •
      MIT License
      •7•38•16•2•Updated Aug 6, 2026Aug 6, 2026

    • Lomap

      Public
      Alchemical mutation scoring map
      Python
      •
      MIT License
      •16•45•19•1•Updated Aug 3, 2026Aug 3, 2026

    • alchemiscale

      Public
      a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
      distributed-computingdrug-discoveryalchemistry
      distributed-computingdrug-discoveryalchemistry
      Python
      •
      Other
      •11•36•72•17•Updated Jul 31, 2026Jul 31, 2026

    • IndustryBenchmarks2024

      Public
      Repository for the 2024 OpenFE industry benchmark efforts
      Jupyter Notebook
      •
      MIT License
      •25•47•9•3•Updated Jul 29, 2026Jul 29, 2026

    • feflow

      Public
      Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
      Python
      •
      MIT License
      •4•19•46•7•Updated Jul 23, 2026Jul 23, 2026

    • cinnabar

      Public
      Package for consistent reporting of relative free energy results
      Python
      •
      MIT License
      •15•42•38•2•Updated Jul 23, 2026Jul 23, 2026

    • openfe-canary

      Public
      Package dependency testing ground for the OpenFE Ecosystem.
      MIT License
      •0•0•0•1•Updated Jul 22, 2026Jul 22, 2026

    • performance_benchmarks

      Public
      Performance benchmarks for OpenFE Protocols
      Jupyter Notebook
      •
      MIT License
      •1•1•3•0•Updated Jul 16, 2026Jul 16, 2026

    • openfe-gromacs

      Public
      Gromacs-based protocols for Open Free Energy
      Python
      •
      MIT License
      •1•4•26•4•Updated Jul 14, 2026Jul 14, 2026

    • ofe-sphinx-theme

      Public
      Sphinx theme for Open Free Energy software based on the PyData theme.
      SCSS
      •
      MIT License
      •0•1•1•0•Updated Jun 8, 2026Jun 8, 2026

    • stratocaster

      Public
      Python
      •
      MIT License
      •1•1•3•2•Updated May 7, 2026May 7, 2026

    • alchemiscale.org-site

      Public
      source files and deployment automation for the alchemiscale.org static site
      CSS
      •0•0•1•0•Updated Apr 10, 2026Apr 10, 2026

    • alchemiscale-dashboard

      Public
      a user-facing dashboard for alchemiscale
      TypeScript
      •
      MIT License
      •0•1•10•0•Updated Feb 17, 2026Feb 17, 2026

    • openfe-usrse-demo

      Public
      Notebook presentation for USRSE 2025
      Jupyter Notebook
      •
      MIT License
      •0•1•0•0•Updated Oct 7, 2025Oct 7, 2025

    • openfe_protocol_utils

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

    • openmmtools

      Public
      A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
      Python
      •
      MIT License
      •88•2•0•0•Updated Jan 7, 2025Jan 7, 2025
    ProTip! When viewing an organization's repositories, you can use the props. filter to filter by custom property.