Trunk Changelog

New features and major improvements to the last ADF Modeling Suite release, listing last changes first. The revision number corresponds to that of the development snapshots.

r80823: Added tapered bond orders to ReaxFF (both the classic and the AMS engine).

The tapered bond orders can be enabled using the taperb control key (in ReaxFF classic) or the TaperBO boolean keyword (in the ReaxFF Engine block) (see David Furman & David Wales, DOI: 10.1021/acs.jpclett.9b02810). Additionally, it's also possible to use a new formula for the torsion angles that removes force discontinuity when theta(ijk) and/or theta(jkl) approach 0 or 180 degrees. This is triggered by the tors19 control key or the FurmanTorsions boolean keyword.

r80336: Added AMSWorker class to PLAMS.

r78401: Added AMSPipe implementation for Windows.

r78301: (November 11th, 2019):AMS2019.301 released

AMS2019.3 has been released. Please see Release notes for a list of new features and improvements.