General

Release 2016

In comparison to ADF-ReaxFF 2014, the 2016 release offers the following new functionality:

  • Performance improvements for very narrow and long unit cells
  • Support for the ACKS2 charge equilibration method (given a suitable force-field)
  • Automated Discovery of Reaction Pathways, Rate Constants, and Reaction Networks with the Chemical Trajectory Analyzer ChemTraYzer developed by the Leonhard group at Aachen University.