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.
Together with the Atomistic Simulation Center (ASC) we will teach you how to use the Amsterdam Modeling Suite locally and run simulations on the German HPC Center (NRC). The hands-on workshop will take place on...
The integration of two-dimensional (2D)-graphene (G) and one-dimensional (1D) carbon fibers (CF) has excellent potential as a new type of carbon structure. Yet, it remains largely unexplored mainly because of the inability to fabricate such...
Following the spring series of AMS2022 webinars (see also the AMS2022 webinar playlist), we are organizing a new series of webinars this fall. We will again have experts on a range of different topics presenting...
Going to WATOC 2020 in Vancouver, 3-7 July 2022? Come grab a stroopwafel at booth 116, and discuss collaboration options, research applications, or computational chemistry in general with our CEO Stan van Gisbergen and software...
We hope you will find the new computational chemistry course by Amanda Morgenstern from UCCS useful for your own classes. The assignments are available as pdf from the links below. Answer keys can be requested from Amanda....
Computational scientists at the North Dakota State University have published a paper where they described how they used a reactive molecular dynamics to study the physical and chemical degradation in polymeric epoxy network contaminated with...
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 SCM team proudly announce our new AMS2022 release, with many new features and improvements. The new ParAMS parametrization toolkit, including graphical interface, will make it easier for you to develop new or improve existing...
Polyoxometalates self-assembly in aqueous solution is still a subject under study. This is due to the high complexity that involves describing all the chemical equilibria. Experimental techniques investigated this matter with great successes yet more...