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thermotools 0.2.6

lowlevel implementation toolbox for the analyis of multi-ensemble calculations

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.

 
File Type Py Version Uploaded on Size
thermotools-0.2.6.tar.gz (md5) Source 2017-05-19 803KB