thermotools
Lowlevel implementation of (transition-based and histogram) reweighting analyis methods for Python.
Lowlevel implementation of (transition-based and histogram) reweighting analyis methods for Python.
To install this package, run one of the following:
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.
Summary
Lowlevel implementation of (transition-based and histogram) reweighting analyis methods for Python.
Last Updated
Sep 5, 2018 at 13:03
License
LGPL3+
Total Downloads
537.3K
Supported Platforms
Unsupported Platforms
GitHub Repository
https://github.com/markovmodel/thermotools