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tmmc-lnpy: A python package to analyze Transition Matrix Monte Carlo lnPi data.

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NIST Chemistry WebBook2022-10-07 更新2026-03-14 收录
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A python package to analyze ``lnPi`` data from Transition Matrix Monte Carlo (TMMC) simulation. The main output from TMMC simulations, ``lnPi``, provides a means to calculate a host of thermodynamic properties. Moreover, if ``lnPi`` is calculated at a specific chemical potential, it can be reweighted to provide thermodynamic information at a different chemical potential. The python package``tmmc-lnpy`` provides a wide array of routines to analyze ``lnPi`` data. These include:

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