Tutorial

• Basic System Setup
• Simple Lennard Jones System
  • Task 1:
• Advanced Lennard Jones System
• Polymer Melt
  • Task 2:
  • Hint:
• AddNewPotential
  • Steps for adding a new interaction potential
  • Today’s tutorial exercise
  • Advanced exercise
• Appendices
  • Exposing a C++ class or struct to python using boost
  • C++ templates
  • typedef
  • Python notes
• Adaptive Resolution Simulations
  • Theory and Background
  • ESPResSo++ code
  • Examples
  • Adaptive Resolution Simulations with Multiple Time Stepping
  • Path Integral-AdResS
• Thermodynamic integration
  • Theoretical explanation
  • ESPResSo++ code
  • Some notes