ThermoLIB

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.

In the near future, acces to the Github repository for downloading ThermoLIB can be provided upon request to Louis.Vanduyfhuys@UGent.be.