General¶
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.
What’s new in ReaxFF 2020¶
ReaxFF is available in the AMS driver as one of the engines, which means that all tasks that can be performed with the AMS driver are also available for ReaxFF. However, not all tasks from the classic ReaxFF standalone program are available in the ReaxFF AMS engine, so in the 2020 release of the Amsterdam Modeling Suite, the standalone ReaxFF program and the ReaxFF engine coexist. The graphical user interface program AMSinput only sets up ReaxFF jobs as an engine to the AMS driver.
For more information, see ReaxFF Engine Features Vs. Old Standalone Program.
Other new features:
Note
Development of the old standalone ReaxFF program has stopped.