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 pi-complexation Linear Transit

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