ReaxFF

Complex processes such as combustion, CVD, battery discharge
Studied atomistically with reactive MD, great GUI and tools

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ReaxFF

Reactive MD with GUI and analysis tools

With the specialized atomistic potential in the reactive force field (ReaxFF) you can model large-scale systems where chemical reactions are occurring. In collaboration with the van Duin group, SCM has parallelized and significantly optimized the original ReaxFF code. Reactions in complex chemical mixtures totaling hundreds of thousands of atoms can now be modeled on a modern desktop computer.

While traditional, harmonic force fields can not deal with bond breaking and bond formation, ReaxFF was designed to deal with chemically dynamic systems. It can also deal with elements which are notoriously difficult for classical force field, such as transition metals. We include over 80 ReaxFF force field files for many different combinations of elements.

The ReaxFF module in the Amsterdam Modeling Suite also includes many advanced options, including (re)parametrization tools to refine force fields or build new ReaxFF parameter sets. ReaxFF has been used over the past decade in various studies of complicated reactive systems, including combustion chemistry, polymers, nanoparticles, biological systems, surface chemistry, and batteries.

Graphical User Interface: preparation, execution & analysis

ReaxFF Fitting tutorial

Check out our advanced tutorial on how to fit ReaxFF force field parameters with the latest parametrization tools: ADFtrain and CMA-ES.

Accelerating molecular dynamics: Long timescales and metadynamics

Other ReaxFF features

The ReaxFF reactive force field: development, applications and future directions” is an excellent introduction to reactive molecular dynamics.

Hands-on workshops

In the past we have given a few specialized ReaxFF workshops on parameterization and acceleration. If you are interested to host or participate in future topic-specific workshops, please let us know.