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Quick and easy analysis of the data from the flat histogram simulations

ASAF (Adsorption Simulation Analysis Facilitator) is a python library created to facilitate the processing and analysis of data from grand canonical transition matrix Monte Carlo adsorption simulations.

Features:

  • calculation of the macrostate probability distribution (MPC) from the transition probabilities
  • interpolation of the transition probabilities
  • calculation of the adsorption isotherm from the MPD
  • calculation of the free energy from the MPD
  • temperature extrapolation of the macrostate probability distribution
  • saving the isotherms to an AIF file