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 50 parameter files for many different combinations of elements. Furthermore, a (re)parameterization tool 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.