Highlights with ‘GUI’

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...

Solvent optimization (video tip of the week)

In this sixth video tip of the week, Ole showcases how to optimize a solvent or solvent system for an EHS compliant liquid-liquid extraction. The video is a GUI version of the solvent optimization tutorial...

Three AMS GUI tips: changing units, exporting data, visualizing regions (video tip of the week)

In this fourth video tip of the week, Ole shares some of his favorite AMS GUI shortcuts with you: How to change the input units with a click, export data from the GUI and visualize...

Quick thermodynamic properties with COSMO-RS (video tip of the week)

In Ole’s 3rd tip of the week video, learn how to easily and quickly calculate thermodynamic properties of fluids with COSMO-RS, using vapor pressures of a mixture as an example. Our COSMO-RS module includes a...