Highlights with ‘MD’

New tutorial: Chemical Vapor Deposition / Atomic Layer Deposition with ReaxFF

Gain inside into the modeling concepts behind a fully atomistic simulation of chemical vapor deposition. A new step-by-step ReaxFF tutorial shows how acceleration methods combine with the molecule gun/sink to simulate chemical vapor / atomic...

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...

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...

Introduction to Molecular Dynamics for Quantum Chemists – FTIR

Next up in the series of videos by our experts is Rosa, who will give an introduction to Molecular Dynamics for quantum chemists. She will show how to use MD with electronic structure methods (DFTB)...