Exploring the PES with AMS¶

AMS is the new driver program 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.

Important

We recommend you to read the General section of the AMS Manual

Input geometry¶

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

Single point calculations¶

See the Tasks section of the AMS manual

Geometry optimization¶

See the Geometry optimization section of the AMS manual

Transition state search¶

See the Transition state search section of the AMS manual

Linear transit and other PES scan¶

See the Linear transit and other PES scan section of the AMS manual

Molecular dynamics¶

See the Molecular dynamics section of the AMS manual

Nuclear gradients and stress tensor¶

See the nuclear gradients and stress tensor section of the AMS manual