ReaxFF

Reactive molecular dynamics with
an integrated graphical interface

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)parametrization 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.

GUI: preparation, execution & analysis

  • easy to set up complex systems with Packmol builder
  • define temperature, volume, and electric field regimes
  • pressure and bond constraints
  • local and remote execution, job monitoring
  • analyze changing molecular composition and reaction pathways (ChemTraYzer)

ReaxFF features

  • geometry optimization, non-reactive or reactive molecular dynamics
  • various ReaxFF force fields
  • MCFFOptimizer: force field parametrization tool
  • model reactions of millions of atoms in a 3D box
  • well parallelized and linear-scaling for large systems
  • Grand-Canonical Monte Carlo: reactivity under thermodynamic equilibrium conditions
  • force-biased Monte Carlo: accelerated reactive MD
  • ACKS2 charge equilibration: correct long-range charge behavior (batteries, enzymes)

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

Hands-on two-day workshop

Especially relevant is the ReaxFF workshop on September 27 and 28 2016, organized by NSCCS at Imperial College London, with tutors from SCM and invited experts Adri van Duin, Susanna Monti & Eldhose Iype. Workshop participant will learn how to reparameterize reactive force fields, automatically analyze reactive events and other tools for studying combustion, catalysis, and materials science.