Premium
Analysis of the adaptive multilevel splitting method on the isomerization of alanine dipeptide
Author(s) -
Lopes Laura J. S.,
Lelièvre Tony
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25778
Subject(s) - dipeptide , estimator , robustness (evolution) , isomerization , mathematics , statistical physics , physics , chemistry , statistics , peptide , biochemistry , nuclear magnetic resonance , gene , catalysis
We apply the adaptive multilevel splitting (AMS) method to the C eq → C ax 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.