lowlevel implementation toolbox for the analyis of multi-ensemble calculations

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  • License: GNU Lesser General Public License v3 or later (LGPLv3+) (LGPLv3+)
  • Maintainer: Christoph Wehmeyer
  • Tags MEMM, multi ensemble, free energy, Markov state model, BAR, WHAM, MBAR, TRAM, dTRAM
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The thermotools package is a lowlevel implementation toolbox for the analyis of multi-ensemble calculations. It contains estimators for the state-continuous transition-based reweighting analysis method (TRAM) and its state-discrete variant (dTRAM), Bennet acceptance ratio (BAR) and its multi-state variant (MBAR), and the weighted histogram analysis method (WHAM). While you can use thermotools on its own, we recommend to use it in combination with PyEMMA.

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