(197c) ms2: A Molecular Dynamics and Monte Carlo Simulation Engine

The molecular simulation engine ms2 [1,2,3,4] is presented. It is designed for the calculation of thermophysical properties of bulk phases – in particular fluids. ms2 features the two main classical 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. For calculating phase equilibria, different methods are implemented in ms2, such as the grand equilibrium method. Furthermore, it is capable of sampling various classical ensembles and yields numerous thermodynamic properties such as the Helmholtz energy and its derivatives. To evaluate the chemical potential, Widom's test particle method and thermodynamic integration are implemented. Further entropic properties can be obtained using Krikwood-Buff integration method. Transport properties can be determined by equilibrium MD simulations following the Green-Kubo formalism. ms2 is written in Fortran90 and optimized for a fast execution on a broad range of computer architectures, spanning from single processor PCs over PC-clusters and vector computers to high-end parallel machines. The standard Message Passing Interface (MPI) is used for parallelization and ms2 is therefore easily portable onto a broad range of computing platforms. The accuracy and reliability of ms2 has been shown for a large variety of fluids in preceding work.
References:
[1] S. Deublein et al., Comp. Phys. Comm. 182 (2011) 2350-2367.
[2] C. Glass et al., Comp. Phys. Comm. 185 (2014) 3302-3306.
[3] G. Rutkai et al., Comp. Phys. Comm. 221 (2017) 343-351.
[4] R. Fingerhut et al., Comp. Phys. Comm. 262 (2021) 107860.