ms2: A molecular simulation tool for thermodynamic properties, new version release

A new version release (2.0) of the molecular simulation tool ms2 [S. Deublein, B. Eckl, J. Stoll, S. V. Lishchuk, G. Guevara-Carrion, C. W. Glass, T. Merker, M. Bernreuther, H. Hasse, J. Vrabec, Comput. Phys. Commun. 182 (2011) 2350] is presented. Version 2.0 features a hybrid parallelization based on MPI and OpenMP for molecular dynamics simulation to achieve higher scalability. Furthermore, the formalism by Lustig [R. Lustig, Mol. Phys. 110 (2012) 3041] is implemented, allowing for a systematic sampling of free energy derivatives in a single simulation run. Moreover, the Green-Kubo formalism is extended for the sampling of the electric conductivity and the residence time. To remove the restriction on electro-neutral molecules, Ewald summation is implemented to consider the long range interactions. Finally, the sampling of the radial distribution function is added.