Temperature-dependent reaction paths have been calculated with theMaxFlux algorithm for a bifurcating region of the potential energy surface of the blocked alanine dipeptide. The resulting paths agree with an ensemble of trajectories generated with Transition Path sampling, which has also been used to determine product distributions. The Valley Ridge Inflection point has been shown to lie close to the point of maximum curvature of the MaxFlux paths.

R.C. would like to thank the Ramón y Cajal programme and A.J. the CSIC and the European Social Fund for her I3P fellowship. We also acknowledge financial support from the Spanish Drección General de Investigación Científica y Técnica (Grant CTQ2006-01345/BQU) and by the Generalitat de Catalunya (Grant 2005SGR00111). Some of the calculations were performed at the CESCA, which we also acknowledge.

7 pages, 6 figures.-- Printed version published in Oct 2007.

Peer reviewed