Analysis of the adaptive multilevel splitting method on the isomerization of alanine dipeptide
© 2019 Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 40(2019), 11 vom: 30. Apr., Seite 1198-1208 |
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| Auteur principal: | |
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| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2019
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article adaptive multilevel splitting alanine dipeptide committor function molecular dynamics rare events Dipeptides Alanine OF5P57N2ZX |
| Résumé: | © 2019 Wiley Periodicals, Inc. 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 |
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| Description: | Date Completed 07.07.2020 Date Revised 07.07.2020 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.25778 |