ms2: A molecular simulation tool for thermodynamic properties

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: ms2
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; ms2; 10.1016/j.cpc.2011.04.026
AEJF_v2_0; ms2; 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)