m s 2 : A molecular simulation tool for thermodynamic properties, new version release

Published: 01-01-2014| Version 1 | DOI: 10.17632/9p2zp6tx8w.1
Colin W. Glass,
Steffen Reiser,
Gábor Rutkai,
Stephan Deublein,
Andreas Köster,
Gabriela Guevara-Carrion,
Amer Wafai,
Martin Horsch,
Martin Bernreuther,
Thorsten Windmann,
Hans Hasse,
Jadran Vrabec


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 fo... Title of program: <i>ms</i>2 Catalogue Id: AEJF_v2_0 Nature of problem Calculation of application oriented thermodynamic properties for rigid molecules: vaporliquid equilibria of pure fluids and multi-component mixtures, thermal and caloric data as well as transport properties. Versions of this program held in the CPC repository in Mendeley Data AEJF_v1_0; <i>ms</i>2; 10.1016/j.cpc.2011.04.026 AEJF_v2_0; <i>ms</i>2; 10.1016/j.cpc.2014.07.012 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)