Repositories list

• alchemlyb

  Public
  the simple alchemistry library

  pythonsciencelibrary+ 2molecular-dynamicsfree-energy

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •51•199•22•3•Updated Nov 14, 2024Nov 14, 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

  •18•63•12•2•Updated Oct 15, 2024Oct 15, 2024

• largescale-alchemy-best-practices

  Public
  TeX

  •

  Creative Commons Attribution 4.0 International

  •0•2•1•0•Updated Oct 15, 2024Oct 15, 2024

• alchemtest

  Public
  the simple alchemistry test set

  sciencemolecular-dynamicsdatasets+ 1free-energy

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •13•9•6•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

  •5k•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