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| HAL : hal-00506047, version 1 |
| arXiv : 1007.4481 |
| DOI : 10.1063/1.3518708 |
| Fiche détaillée |  Récupérer au format |
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| Journal of Chemical Physics 134, 5 (2011) 054108 (16 pages) |
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| A multiple replica approach to simulate reactive trajectories |
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| Frédéric Cérou 1Arnaud Guyader 1, 2 |
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| (2011) |
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| A method to generate reactive trajectories, namely equilibrium trajectories leaving a metastable state and ending in another one is proposed. The algorithm is based on simulating in parallel many copies of the system, and selecting the replicas which have reached the highest values along a chosen one-dimensional reaction coordinate. This reaction coordinate does not need to precisely describe all the metastabilities of the system for the method to give reliable results. An extension of the algorithm to compute transition times from one metastable state to another one is also presented. We demonstrate the interest of the method on two simple cases: a one-dimensional two-well potential and a two-dimensional potential exhibiting two channels to pass from one metastable state to another one. |
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| 1 : | ASPI (INRIA - IRISA) |
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CNRS : UMR6074 – INRIA – Université de Rennes 1 |
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| 2 : | Département Mathématiques appliquées et sciences sociales - Rennes 2 (MASS) |
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Université Rennes II |
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| 3 : | Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique (CERMICS) |
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Ecole des Ponts ParisTech |
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| 4 : | MICMAC (INRIA Paris - Rocquencourt) |
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Ecole des Ponts ParisTech – INRIA |
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| MICMAC |
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| Domaine | : | Physique/Matière Condensée/Mécanique statistique |
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| Reactive trajectories – multilevel splitting algorithm |
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| Lien vers le texte intégral : |
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| http://fr.arXiv.org/abs/1007.4481 |
| hal-00506047, version 1 | |
| http://hal.archives-ouvertes.fr/hal-00506047 | |
| oai:hal.archives-ouvertes.fr:hal-00506047 | |
| Contributeur : Tony Lelievre | |
| Soumis le : Mardi 27 Juillet 2010, 09:01:49 | |
| Dernière modification le : Vendredi 4 Novembre 2011, 12:29:51 | |
