Highlights with ‘ReaxFF’

ReaxFF strikes back: the return of the gold nanoparticles

Their delivery power awakens In a recent combined experimental and computational study, it was shown that ReaxFF can realistically describe functonalized gold nanoparticles to understand and predict antibiotic release. This proves great promise for simulations...

AMS2019 released: ReaxFF fitting, polymers, AMS with GFN1-xTB & MOPAC

We are proud to announce the new major release of the Amsterdam Modeling Suite, AMS2019, containing many new powerful capabilities through the AMS driver. Set up advanced PES explorations such as accelerated MD, molecule gun,...

ReaxPro: developing Multi-scale reactive simulation software

The ambitious goal of the ReaxPro EU project is to integrate atomistic, mesocale and macroscale methods to generate a user-friendly and integrated simulation tool for reactive materials and processes. SCM is proud to lead this...

Automatic generation of Chemical Models: EU Project AutoCheMo kick-off meeting

The kick-off meeting for the EU Project AutoCheMo on February 6th, 2019 at the VU Amsterdam was a great success. Our new PhD students discussed their project plans and the SCM developers explained them how...

Matti Hellström joins SCM to improve ReaxFF with machine learning

The SCM staff is very happy to welcome Matti as a Marie Curie fellow to combine the accuracy of machine learning with the flexibility and transferability of ReaxFF in the EU funded Machine Learning applied...

New Advanced Tutorial: ReaxFF Parametrization

Our latest advanced tutorial shows how to reparametrize a ReaxFF force field. Follow the tutorial to get hands on with newly developed features in the Amsterdam Modeling Suite: ADFTrain: Create, manipulate, and visualize force field...

New Advanced Tutorial: Collective Variable Driven Hyperdynamics – Accelerate MD into seconds timescale.

Collective Variable Driven Hyperdynamics as developed by Kristof Bal and Erik Neyts is a novel simulation method capable of accelerating molecuar dynamics simulations well into the microseconds to seconds regime. Check out our new Advanced...

Boron Nitride Nucleation through Chemical Vapor Depostion

Researchers from the University of Newcastle, Australia have used non-equilibrium ReaxFF molecular dynamics simulations to provide the first glimpse showing how boron nitride (BN) nanostructures form during boron oxide chemical vapor deposition (BOCVD) at the...

Advanced ReaxFF training workshops

We will be holding advanced AMS2018 hands-on workshops in China & Japan, in collaboration with our resellers and local universities. In China we will have two 2-day workshops in Beijing (22+23 October) and Dalian (24+25...

Crosslinked Epoxy Polymers with ReaxFF Bond Boost – Advanced Tutorial

Check out our latest advanced tutorial on creating crosslinked polymers with the ReaxFF bond boost method. By judicially adding a bias potential when the epoxy resin and amine hardener are in a geometry prone to...