On the Elber–Karplus reaction path-following method and related procedures

Abstract It is shown through a mathematical proof and by using simple test examples that the fundamental principles of the method of Elber and Karplus (EK) for determining reaction paths are incorrect. Therefore the method, including its improved versions, and the results obtained with the algorithms based on the stategy of EK, even when they are in concordance with experimental data, should be accepted with reservations.