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.
%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
}
