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Given two metastable states A and B of a biomolecular system, the problem isto calculate the likely paths of the transition from A to B. Such a calculationis more informative and more manageable if done for a reduced set of collectivevariables chosen so that paths cluster in collective variable space. Thecomputational task becomes that of computing the "center" of such a cluster. Agood way to define the center employs the concept of a committor, whose valueat a point in collective variable space is the probability that a trajectory atthat point will reach B before A. The committor "foliates" the transitionregion into a set of isocommittors. The maximum flux transition path is definedas a path that crosses each isocommittor at a point which (locally) has thehighest crossing rate of distinct reactive trajectories. (This path isdifferent from that of the MaxFlux method of Huo and Straub.) It is argued thatsuch a path is nearer to an ideal path than others that have been proposed withthe possible exception of the finite-temperature string method path. To makethe calculation tractable, three approximations are introduced, yielding a paththat is the solution of a nonsingular two-point boundary-value problem. Forsuch a problem, one can construct a simple and robust algorithm. One suchalgorithm and its performance is discussed.

Maximum Flux Transition Paths of Conformational Change