ms2: A molecular simulation tool for thermodynamic properties

Published: 01-11-2011| Version 1 | DOI: 10.17632/sx29g8wryr.1
Stephan Deublein,
Bernhard Eckl,
Jürgen Stoll,
Sergey V. Lishchuk,
Gabriela Guevara-Carrion,
Colin W. Glass,
Thorsten Merker,
Martin Bernreuther,
Hans Hasse,
Jadran Vrabec


Abstract This work presents the molecular simulation program ms2 that is designed for the calculation of thermodynamic properties of bulk fluids in equilibrium consisting of small electro-neutral molecules. ms2 features the two main molecular simulation techniques, molecular dynamics (MD) and Monte-Carlo. It supports the calculation of vapor-liquid equilibria of pure fluids and multi-component mixtures described by rigid molecular models on the basis of the grand equilibrium method. Furthermore, it is... Title of program: <i>ms</i>2 Catalogue Id: AEJF_v1_0 Nature of problem Calculation of application oriented thermodynamic properties for rigid molecules: vapor-liquid 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)