Software
Faunus Faunus is a free, object oriented library for classical molecular simulations written in C++/Python. Besides handling macromolecular solutions in various ensembles such as NVT, μVT, NPT, Faunus also covers more excotic topics such as proton fluctuations, arbitrary parallel tempering and hyperspherical geometry.More information on the Faunus website Molcas MOLCAS is a quantum chemistry softw
https://www.compchem.lu.se/infrastructure/software - 2025-08-25