Exploring the PES with AMS¶
AMS is the new driver program in the 2018 release of the ADF 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 BAND.
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¶
See the Tasks section of the AMS manual
Geometry Optimization¶
See the Geometry Optimization section of the AMS manual
For optimizations under pressure (see AMS manual) we recommend to disable symmetry, use a smaller frozen core, more heavily confine basis functions and use high K-Space integration.
Transition State Search¶
Linear Transit and other PES Scan¶
See the Linear Transit and other PES Scan section of the AMS manual
Molecular Dynamics¶
Nuclear Gradients and Stress Tensor¶
See the Nuclear Gradients and Stress Tensor section of the AMS manual