ThermoLIB is a Python/Cython library to construct and manipulate free energy surfaces (FES) as a function of a (set of) priori chosen collective variable(s) from output of molecular simulations. The package allows to transform, project and deproject the FES a posteriori to different collective variables as well as to extract thermodynamic and kinetic properties. Furthermore, ThermoLIB also fully supports error estimation on these properties.
Git repository | https://github.com/molmod/ThermoLIB
Online documentation & tutorials | https://molmod.github.io/ThermoLIB/
Preprint manuscript | doi.org/10.48550/arXiv.2601.23071