Analysis of the Adaptive Multilevel Splitting method with the alanine di-peptide's isomerization

Laura J. S. Lopes 1, 2 Tony Lelièvre 1, 2
2 MATHERIALS - MATHematics for MatERIALS
CERMICS - Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique, Inria de Paris
Abstract : We apply the Adaptive Multilevel Splitting method to the alanine di-peptide's Ceq -> Cax transition in vacuum. Some properties of the algorithm are numerically showed, like the unbiasedness of the probability estimator and its efficiency. We also calculate the transition time via the obtained probability estimator, using an appropriate ensemble of initial conditions.
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https://hal.archives-ouvertes.fr/hal-01574847
Contributor : Tony Lelièvre <>
Submitted on : Wednesday, August 16, 2017 - 5:56:16 PM
Last modification on : Thursday, February 28, 2019 - 9:04:02 AM

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  • HAL Id : hal-01574847, version 1
  • ARXIV : 1707.00950

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Laura J. S. Lopes, Tony Lelièvre. Analysis of the Adaptive Multilevel Splitting method with the alanine di-peptide's isomerization. 2017. ⟨hal-01574847⟩

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