2026-10-15T09:39:49Z https://data.mendeley.com/oai

oai:data.mendeley.com/9p2zp6tx8w.1 2014-01-01T12:00:00Z

CPC, Mendeley m s 2 : A molecular simulation tool for thermodynamic properties, new version release Elsevier Data Repository 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) Surface Science Condensed Matter Physics Computational Physics Fluid Dynamics Gas Glass, Colin W. Reiser, Steffen Rutkai, Gábor Deublein, Stephan Köster, Andreas Guevara-Carrion, Gabriela Wafai, Amer Horsch, Martin Bernreuther, Martin Windmann, Thorsten Hasse, Hans Vrabec, Jadran Dataset doi:10.17632/9p2zp6tx8w.1 oai:data.mendeley.com/9p2zp6tx8w.1 Computer Physics Communications Journal Licence https://www.elsevier.com/about/policies/open-access-licenses/elsevier-user-license/cpc-license/ https://elsevier.digitalcommonsdata.com/datasets/9p2zp6tx8w 2014-01-01T12:00:00Z