alchemlyb
0.7.0

User Documentation

  • Installing alchemlyb
  • Parsing data files
  • Preprocessing datasets
  • Using estimators to obtain free energies
  • Using functions to estimate Convergence
  • Tools for postprocessing
  • Visualisation of the results
  • Automatic workflow

For Developers

  • API principles
alchemlyb
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© Copyright 2017-2020, David Dotson, Ian Kenney, Oliver Beckstein, Shuai Liu, Travis Jensen, Bryce Allen, Dominik Wille, Victoria Lim, Hyungro Lee, Mohammad S. Barhaghi, Zhiyi Wu. Revision da15d418.

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