Old Standalone ReaxFF Manual 2023.1¶
WARNING: This manual described the old standalone ReaxFF program, which will be removed from a future release of the Amsterdam Modeling Suite. If possible, use ReaxFF as an AMS engine instead.
ReaxFF is a tool 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 Reax program but kept it input- and output-compatible with the original, with some extensions.
Graphical user interface (GUI) tutorials:
Other REAX-FF manuals¶
ADF/ReaxFF Features¶
This manual describes additions and modifications by SCM.
- General
- Ensembles
- eReaxff: classical treatment of the explicit electron
- Properties and Analysis
- FF Optimizer: framework for force field parameter optimization
- Accelerating Molecule Dynamics and Other Related Methods
- Other new features and fixes
- Troubleshooting
- ReaxFF as an AMS engine
- Technical Topics
- Warnings
- Included Forcefields
- Included Forcefields (development)
- Reparametrizing ReaxFF with the CMA-ES optimizer
- Appendices
- Required Citations