lowlevel implementation toolbox for the analyis of multi-ensemble calculations


Keywords
MEMM, multi, ensemble, free, energy, Markov, state, model, BAR, WHAM, MBAR, TRAM, dTRAM
License
LGPL-3.0+
Install
pip install thermotools==0.2.7

Documentation

thermotools

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This Python package provides a lowlevel implementation of (transition-based and histogram) reweighting analyis methods.

Installation

Using conda (recommended):

conda install -c omnia thermotools

Using pip from PyPI:

pip install thermotools

Using pip from github (this will install the latest development version):

pip install git+https://github.com/markovmodel/thermotools.git@devel