Reactive molecular dynamis

The ReaxFF input module of our GUI allows a user to setup a system for the modeling of chemical reactions with ease.

ReaxFF is a program for modeling chemical reactions with atomistic potentials based on the reactive force field approach developed by van Duin and coworkers. SCM has implemented and parallelized ReaxFF and significantly optimized the original code, removing memory bottlenecks. Systems consisting of a 3D box of multiple molecules totaling hundreds of thousands of atoms can now be modeled on a modern desktop computer.

Parameters are included for many elements not included in traditional force fields, such as a number of transition metals. ReaxFF has been used over the past decade in various studies of inhomogeneous reactive systems, including solvent environments, interfaces, and molecules on metal and metal oxide surfaces.

Further materials like the ReaxFF manual and ReaxFF tutorials are available on the SCM ReaxFF website.

ReaxFF features

  • fast and easy preparation, execution, and analysis with our integrated GUI
  • molecular dynamics and minimizations using reactive force fields
  • model reactions of millions of atoms in a 3D box
  • easy to set up complex, heterogeneous systems with Packmol builder
  • define different temperature regimes, pressure constraints, bond constraints, etc.
  • analyze changing molecular composition during a reactive MD run