Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 115, Issue 23, Pages 6137-6148Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp111093c
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Funding
- NIH [GM59796]
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The method of Directional Milestoning is revisited. We start from an exact and more general expression and state the conditions and validity of the memory-loss approximation. An algorithm to compute a reaction coordinate from Directional Milestoning data is presented. The reaction coordinate is calculated as a set of discrete jumps between Milestones that maximizes the flux between two stable states. As an application we consider a conformational transition in solvated adenosine. We compare a long molecular dynamic trajectory with Directional Milestoning and discuss the differences between the maximum flux path and minimum energy coordinates.
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