Tina Düren

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Department of Chemical Engineering, University of Bath

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Music Tutorial - Running a GCMC simulation

In a new folder create the following files (some can be copied straight across from your Pmap folder):

  • Atom-Atom interaction file - same as Pmap

  • Molecule-Molecule file - Different from pmap

  • Environment file - same as Pmap

  • Intramolecular file - same as Pmap

  • Link to compiled gcmc_music program - compiled as described HERE

  • GCMC control file

You can find a tar-file containing all the necessary files for running a gcmc simulation for methane in IRMOF1 (UFF force field) here. Please note that the pmap is not included so you have to generate a pmap first.

To run the program:
>Source [Environment file]
>./[music excecutable][control file] Cluster users follow the instructions here

Department of Chemical Engineering, University of Bath
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