Contents

• Overview of Music
  • Introduction
  • Capabilities
  • Performance
  • Organization of the code: flow charts for programmers
  
  
• Basics
  • Downloading
    • Requirements
    • Downloading over the internet: a stable version
    • Run tests
    • For Snurr-group users: current version under testing
  • Files and directories
  • Quickstart Guide
  • Compiling music to get an executable
  • Running music (explained with MD of butane as example)
    • Setting the Environment Variables
    • The Control File
    • Molecule-Molecule Interaction File
    • Atom-Atom Interaction File
    • Intramolecular Interaction File
    • Atom Files
    • Molecule Files
    • Running the Simulation
  • HowTo....
    • Generate a simulation cell with given Number of molecules
    • Run the post code (post-processing)
    • Generate a movie
    • GCMC or CB-GCMC with idflip (identity swap, or identity exchange) move
    • Generate a pmap and an emap
  • Reporting Problems and Getting Help
  
  
• Explanation of input and output files
  • Input files
    • Control file
    • The restart file
    • Atom File
    • Molecule File
    • Molecule -Molecule interactions File
    • Atom -Atom interactions File
    • Pmap File
    • Emap File
    • Smap File
  • Output Files
    • data file (*.con.*)
    • restart file (*.res.*)
    • log file
  
  
• Examples
  • Example-1 MD of butane
  • Example-2 MD of butane in silicalite
  • Example-3 Use of post-code
  • Example-4 GCMC in zeolites: Methane
  • Example-5 GCMC in zeolites: Hexane+Butane+Methanol (configurational biased)
  
  
• Developer documentation
  • Introduction
  • Cool flow-charts
  • Forcefield calls
    • STEP.1 : Initializing interact
    • STEP.2 : Initializing a Result Structure
    • STEP.3 : Make the call and get extract the energy values
  • Conventions in coding
  
  
• Theory
  • Electrostatics