%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 }