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lowlevel implementation toolbox for the analyis of multi-ensemble calculations

Project 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.

Release History

Release History

This version
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0.2.6

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0.2.5

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0.2.4

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0.2.3

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0.2.2

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0.2.1

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0.2.0

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0.1.14

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0.1.13

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0.1.12

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0.1.10

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0.1.9

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0.1.8

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0.1.7

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0.1.6

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0.1.5

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0.1.4

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0.1.3

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0.1.2

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thermotools-0.2.6.tar.gz (823.3 kB) Copy SHA256 Checksum SHA256 Source May 19, 2017

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