ReaxFF Features

  • geometry optimization, non-reactive or reactive molecular dynamics
  • various ReaxFF force fields
  • MCFF Optimizer: force field parameterization 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-bias Monte Carlo: accelerated reactive MD
  • ACKS2 charge equilibration: correct long-range charge behavior (batteries, enzymes)
  • eReaxFF: explicit electrons