Highlights with ‘tips & tricks’

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...

AMS MD: Calculating viscosity with the Green-Kubo relation (video tip of the week)

In this 12th video tip of the week, Ole shows how to use the auto correlation functions available within AMSmovie to calculate the viscosity via the Green-Kubo relation. The video is based on the tutorial...

AMS polymer builder: Generating periodic polymer structures (video tip of the week)

In this 11th video tip of the week, Ole talks about to take molecular structures generated by the polymer builder and pack them into a periodic box for property estimation such as the glass transition...

Molecular Dynamics Thermostats (video tip of the week)

In this 10th video tip of the week, Ole talks about the two thermostats in the AMS MD driver and gives pointers on which thermostat to use and how to set the damping constants.

Fast transition state identification with AMS (video tip of the week)

In this 9th video tip of the week, Ole demonstrates how the PES point characterization can confirm your transition state in a fraction of the time a full frequency calculation will take. The transition state...

The ReaxFF parametrization challenge (video tip of the week)

In this 8th video tip of the week, Ole introduces the ParAMS ReaxFF parametrization challenge. Take a look at the release notes of AMS2022 and the new ParAMS tutorials to see how ParAMS can help...