ReaxFF

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

See ADF in Action
or explore the ADF Modeling Suite yourself

ReaxFF

Reactive MD with GUI and analysis tools

ReaxFF is a program for modeling chemical reactions with atomistic potentials based on the reactive force field approach. 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 force fields have difficulties treating certain elements, such as transition metals, the bond-order based reactive force field can in principle deal with the whole periodic table. We include over 80 ReaxFF force field files for many different combinations of elements. Furthermore, (re)parameterization tools helps to refine force fields or build new parameter sets. ReaxFF has been used over the past decade in various studies of complicated reactive systems, including solvent environments, interfaces, and molecules on metal (oxide) surfaces.

GUI: preparation, execution & analysis

New ReaxFF Fitting tutorial

check out our brand new advanced tutorial on how to fit ReaxFF force field parameters with the latest parameterization tools: ADFtrain and CMA-ES.

New 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 the current state of 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.