ReaxFF Manual 2021.1¶
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.
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.
Graphical user interface (GUI) tutorials:
- ReaxFF input
- AMS driver’s tasks and properties
- eReaxFF, ACKS2, LG dispersion
- ReaxFF Engine Features Vs. Old Standalone Program
- Parallelization (MPI and OpenMP)
- Included force fields
- Included force fields (development)
- Force field format specification
- Troubleshooting and warnings
- Required Citations