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pymbar

Python implementation of the multistate Bennett acceptance ratio (MBAR) method for estimating expectations and free energy differences

Documentation

• Getting started
  • Installing pymbar
  • Running the tests
• The mbar module: MBAR
  • MBAR
• The timeseries module pymbar.timeseries
  • Automatically identifying the equilibrated production region
  • Subsampling timeseries data
  • Other utility timeseries functions
• Utilities : pymbar.utils
  • BoundsError
  • ConvergenceError
  • DataError
  • ParameterError
  • TypeCastPerformanceWarning
  • check_w_normalized()
  • ensure_type()
  • kln_to_kn()
  • kn_to_n()
• Bibliography

Indices and tables

• Index

• Module Index

• Search Page