Tutorials

The tutorials assume that the different elements of MonteCoffee are split into the user_* files. All files described here are provided in the Tutorial folder which is downloaded from GIT. Additionally we provide information on how to run parallel simulations using MonteCoffee and give some ideas about special site rules for more complex systems.

Contents:

• Quick start
• Adsorption of atomic species A on surface
  • Define sites and system
  • Define events
  • Define and run simulation
  • Analyze results
• Dissociative Adsorption
  • Define events
  • Analyze results
• Adsorption and reaction of species A and B2
  • Define events
  • Reaction over a (100) surface
  • Reaction over a nanoparticle
• CO oxidation on Pt(111)
  • Define constants and parameters
  • Define sites and system
  • Define reaction energies and entropies
  • Define events
  • Define and run simulation
  • Analyze results
• Parallel simulations
• Special site-rules
  • Custom site-attributes
  • Using stype for everything

See the source code for each module.