lowlevel implementation toolbox for the analyis of multi-ensemble calculations
Project description
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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