MechaSuite documentation

Contents:

• Installation
  • Using conda on linux
  • Building and installing with conda
  • Installing only python modules
• Getting Started
  • Input files
  • Example 1: Hypothetical system. First-order reaction
  • Example 2: Nucleophilic fluorination. Comparison with OpenMKM
  • Example 3: Water formation on the Co(111) surface.
  • Preprocessing scripts
• Modules
  • MechaData
  • MechaEdit
  • MechaKinetics
• How to cite