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.
|The first version of the dimer method has been committed to the trunk. It's triggered by setting Task=TransitionStateSearch and GeometryOptimization%Method=Dimer. Besides it's selected automatically for TransitionStateSearch when using a fast engine such as reaxff of forcefield.
|Add an TransitionStateSearch%ReactionCoordinate%Block option to select part of the system (a region) to which the TS mode will be restricted. Atoms not part of the region will not contribute to the TSRC. Also when guessing the mode to follow from the initial Hessian, the region is used to select the part of the Hessian to analyze. In this case, the specified ModeToFollow will be taken from the Hessian sub-matrix corresponding to the selected region, after removing the modes corresponding to the block's rigid motions.
Added a possibility to define bond-making collective variables for CVHD, CVHD%ColVarBM. It works similarly to ColVarBB but is complimentaty to it:
xi(bm) = 1 - xi(bb)
|AMS2023.101 released (Apr 4th, 2023)