Highlights with ‘ReaxFF’

AMS2023 Webinar Recordings

The recordings of the AMS2023 spring webinar series are now all available on our YouTube channel The AMS2023 Release: New Features Presented by Matti Hellström, SCM (Slides).  Discovering the uniqueness of hydrogen bonding with the...

AMS2023 Webinar series (spring)

Following the spring and fall AMS2022 webinars (see also the AMS2022 webinar playlist), we organized a new series of webinars this spring with experts on a range of different topics presenting theory, relevant applications, and...

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...

AMS2023 New Release Webinar

Register for our FREE AMS2023 Released: New features Webinar! Learn about: Next Wednesday, May 17th, 2023, 15:00 CEST, with our Product Manager Matti Hellström. Register at: https://attendee.gotowebinar.com/register/4341128523549974617 Or subscribe below to get a personal invitation...

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.

Hands-on Workshop German National High Performance Computing Center / Atomistic Simulation Center, 22 March

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...

Modeling Li-metal plating at the graphene surface

Graphitic electrode materials are central to Li-ion battery technology because of their high electron conductivity, high surface area for Li intercalation, and thermal and chemical stability. Li-intercalated graphite has large specific capacity that can be...