ms2: A molecular simulation tool for thermodynamic properties, new version release
Abstract
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.
Keywords
Cite
@article{arxiv.1507.07548,
title = {ms2: A molecular simulation tool for thermodynamic properties, new version release},
author = {Colin W. Glass and Steffen Reiser and Gábor Rutkai and Stephan Deublein and Andreas Köster and Gabriela Guevara Carrión and Amer Wafai and Martin Horsch and Martin F. Bernreuther and Thorsten Windmann and Hans Hasse and Jadran Vrabec},
journal= {arXiv preprint arXiv:1507.07548},
year = {2015}
}