AMS driver’s tasks and properties

DFTB is an engine used by the AMS driver. While DFTB’s specific options and properties are described in this manual, the definition of the system, the selection of the task and certain (PES-related) properties are documented in the AMS driver’s manual.

In this page you will find useful links to the relevant sections of the AMS driver’s Manual.

Geometry, System definition

The definition of the system, i.e. the atom types and atomic coordinates (and optionally, the systems’ net charge, the lattice vector, the input bond orders, external homogeneous electric field, external point charges, atomic masses for isotopes) are part of the AMS driver input. See the System definition section of the AMS manual.

Tasks: exploring the PES

The job of the AMS driver is to handle all changes in the simulated system’s geometry, e.g. during a geometry optimization or molecular dynamics calculation, using energy and forces calculated by the engine.

These are the tasks available in the AMS driver:

Properties in the AMS driver

The following properties can be requested to the DFTB engine in the AMS driver’s input: