Introduction

Chapter 2 explains setting up an ADF QM/MM simulation. This section describes the available options that you can define in the QMMM key block. This section is essentially a reference source. The main components of the QMMM key block, the MM_CONNECTION_TABLE, the FORCE_FIELD_FILE, and the LINK_BONDS key blocks that are described in detail in the previous chapter are repeated here (with some additional notes). Please note that the global optimization options are not well tested and are prone to crashing the run. If one is interested in using these options, please be aware of this fact. We appreciate reports of any failures.