AI Article Synopsis
- The study focuses on using the adaptive multilevel splitting (AMS) method to analyze the state transition of alanine dipeptide from C to C in a vacuum.
- Key features of the AMS method, like its unbiased probability estimator and robustness to changes in reaction coordinates, are demonstrated through numerical examples.
- Additionally, the research outlines how the AMS method can estimate transition times and compute an approximation of the committor function using a suitable set of initial conditions.
Article Abstract
We apply the adaptive multilevel splitting (AMS) method to the C → C transition of alanine dipeptide in vacuum. Some properties of the algorithm are numerically illustrated, such as the unbiasedness of the probability estimator and the robustness of the method with respect to the reaction coordinate. We also calculate the transition time obtained via the probability estimator, using an appropriate ensemble of initial conditions. Finally, we show how the AMS method can be used to compute an approximation of the committor function. © 2019 Wiley Periodicals, Inc.
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| http://dx.doi.org/10.1002/jcc.25778 | DOI Listing |
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