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    8 repositories

    • alchemlyb

      Public
      the simple alchemistry library
      pythonsciencelibrarymolecular-dynamicsfree-energy
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •49•195•22•5•Updated Oct 2, 2024Oct 2, 2024

    • alchemical-best-practices

      Public
      Best practice document for alchemical free energy calculations going to livecoms journal
      Jupyter Notebook
      •
      Creative Commons Attribution 4.0 International
      •17•62•11•2•Updated Jul 12, 2024Jul 12, 2024

    • alchemtest

      Public
      the simple alchemistry test set
      sciencemolecular-dynamicsdatasetsfree-energy
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •12•8•5•0•Updated Jul 3, 2024Jul 3, 2024

    • flamel

      Public
      A free energy command line tool using alchemlyb
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •3•14•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
      •4.9k•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•14•1•1•Updated Mar 8, 2019Mar 8, 2019

    • fileformat

      Public
      File formats for free energy calculations, molecular simulations, etc.
      Other
      •2•2•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•1•0•0•Updated May 26, 2016May 26, 2016