Transition path sampling: throwing ropes over mountains in the dark
Journal of Physics: Condensed Matter, 12 (8A):
A147 (2000)Abstract
Understanding rare transitions occurring in complex systems, for instance chemical reactions in solution, poses the problem of finding and analysing the trajectories that move from one basin of attraction to another on a complicated potential energy surface. We have developed a systematic approach for finding these trajectories using computer simulations without preconceived knowledge of transition states. The approach follows from a novel statistical mechanics and thermodynamics of trajectories and has been demonstrated with several applications.