ADF QM/MM Manual

QM/MM treats part of the atoms quantum-mechanically (QM) and the other ones by molecular mechanics (MM).

• (PDF) ADF QM/MM Manual

Table of Contents:

• Introduction
  • General remarks
  • Concepts and Terminology
  • Implementation
  • GUI-support
• ADF QM/MM
  • Input: The Essentials
  • QMMM keyblock options
  • The Force Field File
  • Setting up a QM/MM Simulation: a ‘Walk Thru’
  • Examples in $ADFHOME/examples/adf
• pdb2adf: transform PDB file to QM/MM input file
  • Overview
  • Usage of pdb2adf
  • Example in $ADFHOME/examples/adf
• Required Citations
  • QM/MM: Quantum mechanical and Molecular Mechanics model
  • External programs and Libraries
• References
  • List of Publications Using ADF QM/MM
• Keywords