In this video tip of the week Ole shows how to use the ANI-2x machine learning potential to calculate the Elastic Tensor and mechanical properties of Kevlar. The input file for the calculation is available...
In this video tip of the week we take a look at the AMS replay task. The AMS replay task allows you to play back a simulation with a different engine, updating all properties while...
In this video tip of the week Ole shares a productivity tip for GUI users: With just a few clicks, AMSjobs will report your results immediately after the calculation has finished. This also works for...
In this video tip of the week, Ole takes a look at the AMSkinetics interface to the microkinetics program MKMCXX and how one can use microkinetic modeling to gain insights into the overal system behaviour...
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...
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...
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...
SCM’s expert Erik van Lenthe demonstrates how to calculate X-ray absorption spectra with ADF. Erik walks you through the simulation of core excitations with ADF, including spin-orbit coupling, TDDFT and the fast transition potential method....
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.
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...