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Table of Contents
1 Introduction
1.1 General remarks
1.2 Concepts and Terminology
1.3 Implementation
2 ADF QM/MM
2.1 Input: The Essentials
2.2 QMMM keyblock options
2.3 The Force Field File
2.4 Setting up a QM/MM Simulation: a 'Walk Thru'
3 pdb2adf: transform PDB file to QM/MM input file
3.1 Overview
3.2 Usage of pdb2adf
References
Appendix A. List of Publications Using ADF QM/MM
Keywords