Louis Vanduyfhuys

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

Abstract 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 extr...