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    10 repositories

    • alchemical-best-practices-v2

      Public
      Jupyter Notebook
      •
      Creative Commons Attribution 4.0 International
      •0•0•0•0•Updated Jul 30, 2026Jul 30, 2026

    • alchemlyb

      Public
      the simple alchemistry library
      pythonsciencelibrary
      pythonsciencelibrarymolecular-dynamicsfree-energy
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •59•245•21•3•Updated Jun 1, 2026Jun 1, 2026

    • alchemical-best-practices

      Public
      Best practice document for alchemical free energy calculations going to livecoms journal
      Jupyter Notebook
      •
      Creative Commons Attribution 4.0 International
      •29•90•25•0•Updated May 28, 2026May 28, 2026

    • largescale-alchemy-best-practices

      Public
      TeX
      •
      Creative Commons Attribution 4.0 International
      •5•9•14•1•Updated Jan 17, 2026Jan 17, 2026

    • alchemtest

      Public
      the simple alchemistry test set
      sciencemolecular-dynamicsdatasets
      sciencemolecular-dynamicsdatasetsfree-energy
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •13•10•3•0•Updated Nov 20, 2025Nov 20, 2025

    • flamel

      Public
      A free energy command line tool using alchemlyb
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •3•17•0•0•Updated Dec 11, 2022Dec 11, 2022

    • staged-recipes

      Public
      A place to submit conda recipes before they become fully fledged conda-forge feedstocks
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •6.3k•0•0•0•Updated May 27, 2022May 27, 2022

    • soft-benchmarks

      Public
      Soft benchmark sets for alchemical free energy calculations, for assessing their accuracy on biomolecular systems
      MIT License
      •3•18•1•1•Updated Mar 8, 2019Mar 8, 2019

    • fileformat

      Public
      File formats for free energy calculations, molecular simulations, etc.
      Other
      •2•3•12•0•Updated Oct 27, 2016Oct 27, 2016

    • benchmarkset

      Public
      Data sets (and discussion) for testing alchemical calculations
      GNU Lesser General Public License v3.0
      •0•2•0•0•Updated May 26, 2016May 26, 2016
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