Properties

The AMS driver can compute a variety of properties from the forces and energies provided by our various compute engines, e.g. ADF or ReaxFF. Interfacing your own compute engine or other external codes to the AMS driver, is straightforward using our interface to the popular atomic simulation environment (ASE) or the AMS external engine feature.

An extensive table of properties and engines can be found in the AMS documentation, among many others, it includes

• Diverse Molecular Dynamics and Monte Carlo algorithms
• Potential energy surface exploration (minima, maxima transition states, reaction paths, etc…)
• Advanced geometry optimizations
• Transition state searches and characterization
• Stress tensors and elasticity
• Phonons
• Normal modes and thermodynamical properties
• Vibrational spectra
• more

X-Ray Absorption Spectroscopy, X-ray photoelectron spectroscopy

SCM’s expert Erik van Lenthe demonstrates how to calculate X-ray absorption spectra (XANES / NEXAFS) with core excitations in ADF. The demo features spin-orbit coupling, TDDFT and the fast transition potential method.

Transition states

Check out this video on finding transition states with the Amsterdam Modeling Suite, leveraging DFTB as a quick first method (see also Ziegler-Natta tutorial).