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