ms2: A molecular simulation tool for thermodynamic properties, new version release
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An International Journal and Program Library for Computational Physics and Physical Chemistry 185 (12): 3302--3306 (Juli 2014)

A new version release (2.0) of the molecular simulation tool ms2 S. Deublein et al., Comput. Phys. Commun. 182 (2011) 2350 is presented. Version 2.0 of ms2 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 Massieu potential 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 of the preceding version to electro-neutral molecules, Ewald summation is implemented to consider ionic long range interactions. Finally, the sampling of the radial distribution function is added.
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