ReaxFF Manual 2026.1
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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.

Before AMS2018, ReaxFF was run as a standalone program. Starting from
AMS2018, ReaxFF is an engine for the AMS driver, thus sharing many of
the features and input syntax with the other engines in the Amsterdam
Modeling Suite.  For more information, see ReaxFF Engine Features Vs.
Old Standalone Program.

* General

  * What's new in ReaxFF 2020

* ReaxFF input

  * Force field specification

  * Recommended lattice convention

  * Smoothened potential energy surface

  * Bond order and distance cutoffs

  * Non-reactive mode

  * Charge equilibration

  * Atomic stress (per-atom stress tensor)

* AMS driver's tasks and properties

  * Geometry, System definition

  * Tasks: exploring the PES

  * Properties in the AMS driver

* eReaxFF, ACKS2, LG dispersion

  * eReaxFF: classical treatment of the explicit electron

  * ACKS2 charge equilibration

  * LG dispersion correction

* ReaxFF Engine Features Vs. Old Standalone Program

  * Introduction

  * Feature comparison

  * Differences in execution

* Parallelization (MPI and OpenMP)

* Included force fields

* Force field format specification

  * Format

  * Equation Reference

* Troubleshooting and warnings

  * Geometry optimization issues

  * Warnings

* Required Citations

  * General References

  * Special ReaxFF features

* FAQ
