Exploring the PES with AMS¶
AMS is the new driver program introduced in the 2018 release of the Amsterdam Modeling Suite. The job of AMS 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 DFTB.
The input options for these tasks (including the definition of the input geometry) are described in the AMS User Manual.
We recommend you to read the General section of the AMS Manual
The atom-types, atomic coordinates, lattice vectors and total charge are defined in the AMS part of the input. See the System definition section of the AMS manual