Highlights with ‘ReaxFF’

AMS & Science Webinar Series

Following the release of AMS2022, we are organizing a new series of webinars. We thereby aim to combine scientific presentations and lectures from our expert collaboration partners with online demonstrations of novel and exciting functionality...

The ReaxFF parametrization challenge (video tip of the week)

In this 8th video tip of the week, Ole introduces the ParAMS ReaxFF parametrization challenge. Take a look at the release notes of AMS2022 and the new ParAMS tutorials to see how ParAMS can help...

AMS2022 Released: Easier Parametrization ReaxFF & DFTB, reaction mapping, OLED tools

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...

ParAMS ReaxFF parametrization challenge

What: Fit a ReaxFF force field using the new ParAMS module of AMS2022. Prizes:1st prize: 300 Euro discount on the next AMS license fee + 250 Euro Amazon voucher or equivalent2nd prize: 200 Euro discount...

Li-Ion diffusion coefficients (video tip of the week)

In this fifth video tip of the week, Ole presents a new and much improved way to calculate diffusion coefficients from molecular dynamics trajectories with AMS2022. Tutorials: Li ion diffusion coefficients, Li ion discharge profile

Hands-on workshop virtual winter school on computational chemistry, 24 February

Fedor, Ole, and Thomas will give a 3-hours online workshop for the virtual winter school on 24 February, 2-5pm CET. Please register to participate and receive a demo license to follow along. In the 2020...

Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl2

Modeling the sorption of gas molecules in densely packed bulk material can be a challenging task with standard molecular modeling methods like Molecular Dynamics (MD) or Monte Carlo (MC). This is especially true when the...

New video: electron transport with eReaxFF

Check out the teaser video for the new eReaxFF tutorial to simulate electron transport.

Thermal and mechanical properties of Ni-Cr alloys with ReaxFF

Understanding the temperature-dependent mechanical strength and physical properties such as elastic constants and the thermal response is essential for the applications of metallic alloys. While ReaxFF force fields for transition metals have been successfully applied...

ReaxFF videos on polymer properties: CTE, Tg

Have a look at these two new videos demonstrating the tutorials for modeling the glass transition temperature and the thermal expansion coefficients of thermoset polymers.