Program Summary

Name
ms2

Programming language
Fortran95

Portability
The simulation tool ms2 is usable on a wide variety of platforms, from single processor machines over PC-clusters to vector parallel architectures.

Prerequisites
Operating system: Unix/Linux, Fortran compiler (tested for gfortran, Intel Compiler)

Installation
Sample Makefiles for multiple operation platforms are provided

Parallelization
MPI protocol and OpenMP

Scalability
Excellent scalability up to 128 processors

Usability
Calculation of application oriented thermodynamic properties for rigid molecules: vapor-liquid equilibria of pure fluids and multi-component mixtures, thermal, entropic, and caloric data as well as transport properties.

Methods
Molecular dynamics, Monte Carlo, eight statistical ensembles, Green-Kubo and Einstein formalism

System size
The system size is user-defined. Typical problems addressed by ms2 are solved by simulating systems containing typically around 4000 molecules.