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231225s2019 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25778
|2 doi
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|a eng
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| 100 |
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|a Lopes, Laura J S
|e verfasserin
|4 aut
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|a Analysis of the adaptive multilevel splitting method on the isomerization of alanine dipeptide
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|c 2019
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 07.07.2020
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|a Date Revised 07.07.2020
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2019 Wiley Periodicals, Inc.
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|a 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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|a Journal Article
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|a adaptive multilevel splitting
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|a alanine dipeptide
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| 650 |
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|a committor function
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| 650 |
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|a molecular dynamics
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| 650 |
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|a rare events
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| 650 |
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|a Dipeptides
|2 NLM
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| 650 |
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|a Alanine
|2 NLM
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| 650 |
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|a OF5P57N2ZX
|2 NLM
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| 700 |
1 |
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|a Lelièvre, Tony
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 40(2019), 11 vom: 30. Apr., Seite 1198-1208
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|x 1096-987X
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|g volume:40
|g year:2019
|g number:11
|g day:30
|g month:04
|g pages:1198-1208
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|u http://dx.doi.org/10.1002/jcc.25778
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