Tutorials

Contents:

• Installation
• Input file format
• GUI application
  • Basic input
  • Setting up the calculator interface
  • Seting up a thermostat
  • Generation of initial conditions
  • Metadynamics parameters
• MD-simulation of water at constant temperature
• Trajectory analysis
• Conventional metadynamics
  • Input preparation
  • Run metadynamics
  • Analyze results
• Multistate metadynamics
• ASQPM for the localization of biradical structures
• Definition of custom collective variables
• Walls