MUSIC Tutorial

Running GCMC Simulations

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] gladiator users follow the instructions here