ReaxFF Manual 2017¶
ReaxFF is a program 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:
- GUI overview tutorials
- ReaxFF-GUI tutorials
- 2-day hands on ReaxFF workshop (also involves scripting).
This manual describes additions and modifications by SCM.
- eReaxff: classical treatment of the explicit electron
- FF Optimizer: framework for force field parameter optimizers
- MCFF Optimizer: Monte Carlo force field parameter optimizer
- Grand Canonical Monte Carlo (GCMC)
- force-bias Monte Carlo (fbMC)
- The Molecule Gun
- TRAVIS: A Trajectory Analyzer and Visualizer
- Other new features and fixes
- Included Forcefields
- Included Forcefields (development)
- Required Citations