Metadata-Version: 2.1
Name: thermotools
Version: 0.2.7
Summary: lowlevel implementation toolbox for the analyis of multi-ensemble calculations
Home-page: https://github.com/markovmodel/thermotools
Maintainer: Christoph Wehmeyer
Maintainer-email: christoph.wehmeyer@fu-berlin.de
License: LGPLv3+
Keywords: MEMM,multi ensemble,free energy,Markov state model,BAR,WHAM,MBAR,TRAM,dTRAM
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 or later (LGPLv3+)
Classifier: Natural Language :: English
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: POSIX
Classifier: Operating System :: Microsoft :: Windows
Classifier: Programming Language :: C
Classifier: Programming Language :: Cython
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Mathematics
Classifier: Topic :: Scientific/Engineering :: Physics
License-File: COPYING
License-File: COPYING.LESSER
Requires-Dist: numpy (>=1.7)
Requires-Dist: scipy (>=0.11)
Requires-Dist: msmtools (>=1.1.3)

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.

