Highlights with ‘MD’

Tribology: Friction coefficients via non-equilibrium molecular dynamics (NEMD) (video tip of the week)

In this video tip of the week Ole shows how simulate the friction coefficient of two quartz surfaces sliding against each other with the help of non-equilibrium molecular dynamics. The input file is available for...

MD acceleration with collective variable-driven hyperdynamics (video tip of the week)

In this video tip of the week, Ole shows how to accelerate a low temperature pyrolisis simulation into the timescale of seconds with collective variable-driven hyperdynamics (CVHD). The results can then be analyzed with the...

AMS Workflow: Diffusion barrier from Arrhenius plot (video tip of the week, new tutorial)

The diffusion coefficient follows an Arrhenius behavior with respect to the temperature. In this video, we show how to calculate and visualize the prefactor D0 and barrier ΔE with the help of a PLAMS workflow...

Comparing ReaxFF parametersets with ParAMS (video tip of the week)

Which ReaxFF parameters should I use? In this video tip of the week, Ole shows how the ParAMS module in AMS2023 can be used to quickly compare the perfomance of existing ReaxFF parametersets for a...

Detecting reactions from MD trajectories: ChemTraYzer2 (video tip of the week)

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.

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...