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conda-forge / packages / thermotools 0.2.7

Lowlevel implementation of (transition-based and histogram) reweighting analyis methods for Python.

Installers

Info: This package contains files in non-standard labels.
  • linux-64 v0.2.7
  • win-32 v0.2.6
  • win-64 v0.2.7
  • osx-64 v0.2.7

conda install

To install this package run one of the following:
conda install conda-forge::thermotools
conda install conda-forge/label/cf201901::thermotools
conda install conda-forge/label/cf202003::thermotools
conda install conda-forge/label/gcc7::thermotools

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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