%0 Journal Article %1 wafai14 %A Glass, Colin W. %A Reiser, Steffen %A Rutkai, Gábor %A Deublein, Stephan %A Köster, Andreas %A Guevara-Carrion, Gabriela %A Wafai, Amer %A Horsch, Martin %A Bernreuther, Martin %A Windmann, Thorsten %A Hasse, Hans %A Vrabec, Jadran %B Computer Physics Communications %D 2014 %J An International Journal and Program Library for Computational Physics and Physical Chemistry %K Carlo HLRS Molecular Monte SCOPE Transport Vapor--liquid derivatives dynamics equilibrium myown potential properties simulation %N 12 %P 3302--3306 %T ms2: A molecular simulation tool for thermodynamic properties, new version release %V 185 %X 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.

@article{wafai14, 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.}, added-at = {2016-01-29T09:34:55.000+0100}, author = {Glass, Colin W. and Reiser, Steffen and Rutkai, G{\'a}bor and Deublein, Stephan and K{\"o}ster, Andreas and Guevara-Carrion, Gabriela and Wafai, Amer and Horsch, Martin and Bernreuther, Martin and Windmann, Thorsten and Hasse, Hans and Vrabec, Jadran}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/28573a5e22711d37fcb7852502bd859a0/amerwafai}, booktitle = {Computer Physics Communications}, date-added = {2015-08-19 08:12:14 +0000}, date-modified = {2015-08-19 08:18:31 +0000}, interhash = {c634b067f99458a3a50347c4c771b31d}, intrahash = {8573a5e22711d37fcb7852502bd859a0}, journal = {An International Journal and Program Library for Computational Physics and Physical Chemistry}, keywords = {Carlo HLRS Molecular Monte SCOPE Transport Vapor--liquid derivatives dynamics equilibrium myown potential properties simulation}, month = {July}, number = 12, pages = {3302--3306}, timestamp = {2016-01-29T08:44:44.000+0100}, title = {ms2: A molecular simulation tool for thermodynamic properties, new version release}, volume = 185, year = 2014 }