Paper Citing NAMD - Abstract
Mullen, Ryan Gotchy; Shea, Joan-Emma; Peters, Baron
Communication: An existence test for dividing surfaces without recrossing
JOURNAL OF CHEMICAL PHYSICS, 140 Art. No. 041104, JAN 28 2014
The claim that Grote-Hynes theory (GHT), when it provides accurate rates, is equivalent to multidimensional variational transition state theory (VTST) has been debated for decades with convincing arguments on both sides. For the two theories to be equivalent a perfect dividing surface with no recrossing must exist. We describe an easily implemented test employing deterministic microcanonical (NVE) trajectories which can identify situations where no perfect dividing surface exists and thereby potentially falsify the claim of equivalence. We use this test to reach data-supported conclusions about the relationship between GHT and VTST. (C) 2014 AIP Publishing LLC.
