alchemlyb
2.0.1

User Documentation

  • Installing alchemlyb
  • Parsing data files
  • Preprocessing datasets
  • Using estimators to obtain free energies
  • Assessing convergence
  • Tools for postprocessing
  • Visualisation of the results
  • Automatic workflow
  • References

For Developers

  • API principles
alchemlyb
  • Search

© Copyright 2017-2022, Irfan Alibay, Bryce Allen, Mohammad S. Barhaghi, Oliver Beckstein, David Dotson, Jérôme Hénin, Travis Jensen, Thomas T. Joseph, Ian Kenney, Hyungro Lee, Victoria Lim, Shuai Liu, Domenico Marson, Pascal Merz, Alexander Schlaich, Dominik Wille, Zhiyi Wu. Revision 639969e5.

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