ReaxFF Manual 2026.1

ReaxFF is an engine for modeling chemical reactions with atomistic potentials based on the reactive force field approach developed by Prof. Adri van Duin and coworkers. SCM has modernized, parallelized and greatly optimized the original ReaxFF program.

• PDF version of the ReaxFF Manual

• ReaxFF GUI tutorials

Table of contents

• General
• ReaxFF input
• AMS driver tasks and properties
• eReaxFF, ACKS2, LG dispersion
• Included force fields
• Force field format specification
• Old Standalone ReaxFF
• Parallelization (MPI and OpenMP)
• Troubleshooting and warnings
• Required Citations
• FAQ