ms2 - A Molecular Simulation Program for Thermodynamic Properties

The molecular simulation program ms2 is designed for the calculation of thermodynamic properties of bulk fluids in equilibrium.

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 force fields based on different methods. Furthermore, it is capable of sampling eight statistical ensembles and yields numerous thermodynamic properties. To evaluate the chemical potential, Widom's test molecule method and thermodynamic integration are implemented. Transport properties can be determined by equilibrium MD simulations following the Green-Kubo and Einstein formalism.

ms2 is written in Fortran95 and optimized for a fast execution on a broad range of architectures, spanning from single processor PCs over PC-clusters to high-end parallel machines. The standard Message Passing Interface (MPI) and OpenMP 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.