ms2: A molecular simulation tool for thermodynamic properties, release 5.0

A new version release (5.0) of the molecular simulation tool $ms2$ (Deublein et al. 2011; Glass et al. 2014; Rutkai et al. 2017; Fingerhut et al. 2021) is presented. Version 5.0 of $ms2$ features the eight statistical ensembles that are accessible via Monte Carlo simulation for pure fluids and mixtures. It introduces the Lustig formalism for all ensembles which allows on-the-fly sampling of any time-independent thermodynamic property, such as isochoric and isobaric heat capacities, thermal expansion coefficient, isothermal compressibility, thermal pressure coefficient, speed of sound or Joule-Thomson coefficient. Through the introduction of an extended Axilrod-Teller-Muto potential, three-body interactions become available, also incorporating an improved parallelization scheme. In combination with an extension of the Tang-Toennies potential, this provides a highly accurate intermolecular potential for krypton. Moreover, a truncated and shifted Mie potential for arbitrary cutoff radii is implemented, transport property calculations are extended and an auxiliary tool for the determination of Brown's characteristic curves is introduced.