The Computer and Chemistry

In the last decade great efforts have been made to efficiently study the behaviors of rare-event systems. The methods and theories developed in pursuit of this goal are far from unified and are instead applied on a case-by-case basis where one makes a best educated guess as to which approach may afford the greatest chance of studying the rare-event system in question. The work contained here is directed at further development of one of these sets of methods and theories. Specifically, a new theory of dynamics in the Langevin path space is developed with emphasis on generating and sampling Langevin trajectories that exhibit rare transitions. The quest to formulate path dynamics or path sampling is not new. Rather, this work offers a new formulation of an old idea while keeping in mind two key issues: first, whatever theory and methods are developed they should be accessible to those simply seeking methods and easy to implement, since the goal is application to complex, large dimensional systems. Second, the rigorous limits of the problem should never be overlooked and one’s intuition should always be held in check b