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L. Vanduyfhuys

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Review Open access Jan 2026

ThermoLIB─A Python Library for Constructing and Post-Processing Free-Energy Surfaces to Extract Thermodynamic and Kinetic Properties

ThermoLIB is a Python/Cython library designed to be used as a postprocessing tool for constructing free-energy surfaces, including adequate error estimation from the output of molecular simulations, transforming them between different collective variables (CVs), and extracting thermodynamic and kinetic information. T...

M. Bocus, L. Vanduyfhuys · 0 citations

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