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Music - Multipurpose Simulation Code

Overview

Music is the name of our general purpose molecular simulation code. It has been designed from the ground-up as an object-oriented molecular simulation code, intended both for users and developers. The object-orientedness results in faster development - new features can be easily "plugged in" to the code with only minimal effort. It is written in Fortran 90, the widely used scientific programming language. Look at the bottom of this page for information about Obtaining the Code and the download link

We currently use Music for simulation of diffusion and adsoprtion in zeolites. It has also been used for liquid and gas simulations as well, and may be easily extended for solid simulations. It includes such forcefield elements as 12-6 Lennard-Jones and Buckingham potentials. Coulombic interactions are handled with Ewald summations and also smooth cuctoff schemes. Molecules may be fully flexible, including bond vibration, bond angles, bond torsion, and intramolecular repulsion. Another strong point of music is that it can combine MD and MC simulations easily to create hybrid sampling schemes. (e.g., Hybrid Monte Carlo)

Documentation

The main documentation for Music is always being updated. The latest version of the documentation will tell you how to compile and run different simulations that are part of Music.

Tina's short tutorial on Music: http://www.see.ed.ac.uk/~tduren/research/music/Tutorial/

Pairmodel Module

The pairmodel module and associated routines as given in the paper titled "Object-Oriented Programming Paradigms for Molecular Modeling" [Amit Gupta, Shaji Chempath, Martin J. Sanborn, Louis A. Clark, and Randall Q. Snurr, Molecular Simulation, 2003, Vol. 29, pp 29-46 ]can be found here.

Requirements

  • Fortran 90 compiler
  • 5 MB disk space to compile
  • up to 100 MB disk space to run, depending upon conditions and system
  • up to 100 MB RAM to run, depending upon conditions and system

Obtaining the Code

Music is available under the General Public Licence. Read the conditions of the license before proceeding with a download. Download Music. Please contact Randall Snurr at snurr@ Northwestern.edu for more information about obtaining and using the software.