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| HAL: hal-00506047, version 1 |
| arXiv: 1007.4481 |
| DOI: 10.1063/1.3518708 |
| Detailed view |  Export this paper |
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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 de Rennes II - Haute Bretagne |
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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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| Subject | : | Physics/Condensed Matter/Statistical Mechanics |
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| Reactive trajectories – multilevel splitting algorithm |
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| Fulltext link: |
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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 | |
| From: Tony Lelievre | |
| Submitted on: Tuesday, 27 July 2010 09:01:49 | |
| Updated on: Friday, 4 November 2011 12:29:51 | |
