1 INTRODUCTION

  1.1 GENERAL REMARKS
    About this Document
    Summary of Functionality
    Applicability

  1.2 CONCEPTS AND TERMINOLOGY
    LINK bonds
    The ADF QM/MM Hybrid Potential
    Nomenclature and Terminology
    Partitioning into QM and MM regions

  1.3 IMPLEMENTATION
    ADF QM/MM
    Limitations, Bugs and Deficiencies

2 ADF QM/MM

  2.1 INPUT: THE ESSENTIALS
    Overview
    Defining the Coordinates
    QMMM key block
    Restarts
    Geometry Constraints and Fixing Coordinates of MM atoms
    Miscellaneous Notes

  2.2 QMMM KEYBLOCK OPTIONS
    Introduction
    Example Input
    Description of Options

  2.3 THE FORCE FIELD FILE
    General Notes
    Section by Section Description

  2.4 SETTING UP A QM/MM SIMULATION - A `WALK THRU'
    Example A: Cytocine
    Example B: Pd+ - Ethene p-complexation Linear Transit

REFERENCES