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thermotools

Community

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

Installation

To install this package, run one of the following:

Conda
$conda install conda-forge::thermotools

Usage Tracking

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Downloads (Last 6 months): 0

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.

About

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

537.0K

Supported Platforms

linux-64
win-64
macOS-64

Unsupported Platforms

win-32 Last supported version: 0.2.6