In this video tip of the week, Ole shows how to automatically obtain elementary reactions and rate constants from reactive MD trajectories. The video is based on the step-by-step tutorial Detecting reactions from MD trajectories.
Highlights with ‘tips & tricks’
XPS: Predicting core Ionization Potentials with ADF (video tip of the week, new tutorial)
In this video tip of the week, Ole demonstrates how to calculate core Ionization Potentials as probed in X-ray photoemission spectroscopy. The video is based on the new step-by-step tutorial Core Ionization Potentials (XPS) of...
Substituent Screening with PLAMS (video tip of the week, new tutorial)
In this video tip of the week, Ole combines two workflows from the PLAMS manual for a quick example of automatic substituent screening with successive filtering by TD-DFT excitation energies.
Work functions at interfaces with BAND (video tip of the week, new tutorial)
In this video tip of the week, Ole demonstrates how easily the work function can be calculated with our periodic DFT code BAND due to the support of true 2D-periodicity. A step-by-step version of the...
Much faster vibrational spectra with Mode Refinement (video tip of the week)
In this video tip of the week, Ole demonstrates how the mode refinement in AMS can save you a lot of compute time when calculating vibrational spectra.
Thermal transport via non-equilibrium molecular dynamics (new Tutorial)
Learn how to calculate the temperature dependent thermal conductivity via a non-equilibrium molecular dynamics ansatz. The tutorial is based on E.M. Moscarello, B.L. Wooten, H. Sajid, L.D. Tichenor, J.P. Heremans, M.A. Addicoat, P.L. McGrier, ACS...
AMSmovie: Radial distribution functions (video tip of the week)
In this last video tip of the week before a longer break, Ole shows how to calculate radial distribution functions from within AMSmovie. More trajectory analysis is found in the according section of the AMS...
AMSspectra: Comparison with experimental spectra (video tip of the week)
In this 15th video tip of the week, Ole compares experimental and simulated NMR spectra with AMSspectra. The video is based on the ADF tutorial H-NMR with spin-spin coupling.
Molecular orbital diagrams with AMSlevels (video tip of the week)
In this 14th video tip of the week, Ole demonstrates how easy AMSlevels can visualize the results of a DFTB calculation with atomic or molecular fragments.
AMS GUI: How to use ‘Tune Geometry’ (video tip of the week)
In this 13th video tip of the week, Ole shows how to use some functions of the ”Tune Geometry” dialogue to position an adatom as well as a partial optimization of an edited structure with...