ChemTraYzer¶

The ChemTraYzer scripts, developed in the Leonhard group at Aachen University, provide a methodology for deducing quantitative reaction models from reactive molecular dynamics simulations by identifying, quantifying, and evaluating elementary reactions of ReaxFF trajectories.

For usage with ADF’s ReaxFF the scripts have been slightly modified and use RDKit instead of the openbabel-bindings. A GUI-tutorial is available here . The original paper, Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations, can be found here.