Tina Düren

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Department of Chemical Engineering, University of Bath

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• Music Tutorial

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Music Tutorial

This tutorial gives step by step instructions for running a GCMC simulation of methane adsorption in IRMOF1 (MOF5).

First steps

• Introduction
• Compiling Music programs

Setting up files used for all simulations

• Environment variables
• Atom file
• Molecule file
• Intramolecular file

Setting up files for generating a pmap

• Atom-Atom interaction file
• Molecule-Molecule interaction file
• Map control file
• Generating a Pmap
• Map display

Runinng a GCMC simulation

• GCMC control file
• Running the GCMC simulation
• Post processing
  
• Calculating the excess amount adsorbed

Useful extras

• Calculating the fugacity
• Unix commands

This tutorial was originally written by Roddy Ritchie as part of his MEng research project at the University of Edinburgh in 2005/06.