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

I Nitzke and G Guevara-Carrion and D Saric and S Homes and S Stephan and R Fingerhut and M Bernreuther and H Hasse and J Vrabec, COMPUTER PHYSICS COMMUNICATIONS, 310, 109541 (2025).

DOI: 10.1016/j.cpc.2025.109541

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-TellerMuto 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.

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