QMMM Simulations

• Introduction
• Topology and Restart Files
  • Prerequisites
  • QM region definition
  • Solvation
  • Permanent Constraints
• Input File
  • QM Parameters
  • MM Parameters
  • QM/MM Parameters
• Single Point Calculations
  • Ground State Energy and Gradient
  • Excited State Energy
  • Properties
  • ESP Charge Analysis
• Potential Energy Surface Analysis
  • Optimization
  • Transition States
  • Hessians and Frequency
  • Reaction Pathway Calculations with NEB
• Dynamics
• Free Energy Calculations
• Appendix
  • Format of NWChem parameter file
  • Conversion from AMBER program parameter files to NWChem
• References