Journal of Chemical Information and Modeling· 2026Q1
ThermoLIB─A Python Library for Constructing and Post-Processing Free-Energy Surfaces to Extract Thermodynamic and Kinetic Properties
- 1citations
- Q1SCImago
- 2026year
Short summary
ThermoLIB is a new Python/Cython library that constructs free-energy surfaces from molecular simulations, estimates errors using maximum-likelihood methods, and extracts thermodynamic/kinetic properties like rate constants.
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