Program Summary

Name
ms2

Programming language
Fortran90

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

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

Installation
Sample Makefiles for multiple operation platforms are provided

Parallelization
MPI protocol

Scalability
Excellent scalability up to 128 processors

Memory demand
ms2 runs on single processors with 512 MB RAM. Memory demand rises with increasing number of processors used per node and increasing number of molecules.

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

Methods
Molecular dynamics, Monte-Carlo, various classical ensembles, Green-Kubo formalism

System size
The system size is user-defined. Typical problems addressed by ms2 can be solved by simulating systems containing typically less than 4000 molecules.

Feature tools
Feature applets are available for creating input files, analyzing simulation results and visualizing molecular trajectories.

• ms2par: Generation of input files
• ms2chart: Analysis of trajectories
• ms2molecules: Visualization of simulation trajectories