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
  • Overview: module code

All modules for which code is available

  • alchemlyb
    • alchemlyb.convergence.convergence
    • alchemlyb.estimators.bar_
    • alchemlyb.estimators.mbar_
    • alchemlyb.estimators.ti_
    • alchemlyb.estimators.ti_gaussian_quadrature_
    • alchemlyb.parsing.amber
    • alchemlyb.parsing.gmx
    • alchemlyb.parsing.gomc
    • alchemlyb.parsing.lammps
    • alchemlyb.parsing.namd
    • alchemlyb.parsing.parquet
    • alchemlyb.postprocessors.units
    • alchemlyb.preprocessing.subsampling
    • alchemlyb.visualisation.convergence
    • alchemlyb.visualisation.dF_state
    • alchemlyb.visualisation.mbar_matrix
    • alchemlyb.visualisation.ti_dhdl
    • alchemlyb.workflows.abfe
    • alchemlyb.workflows.base

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