alchemlyb

User Documentation

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

For Developers

  • API principles
alchemlyb
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