### Abstract

A method is presented for the study of rare events such as conformational changes arising in activated processes whose reaction coordinate is not known beforehand and for which the assumptions of transition state theory are invalid. The method samples the energy landscape adaptively and determines the isoprobability surfaces for the transition: by definition the trajectories initiated anywhere on one of these surfaces has equal probability to reach first one metastable set rather than the other. Upon weighting these surfaces by the equilibrium probability distribution, one obtains an effective transition pathway, i.e., a tube in configuration space inside which conformational changes occur with high probability, and the associated rate. The method is first validated on a simple two-dimensional example; then it is applied to a model of solid - solid transformation of a condensed system.

Original language | English (US) |
---|---|

Pages (from-to) | 6688-6693 |

Number of pages | 6 |

Journal | Journal of Physical Chemistry B |

Volume | 109 |

Issue number | 14 |

DOIs | |

State | Published - Apr 14 2005 |

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### ASJC Scopus subject areas

- Physical and Theoretical Chemistry

### Cite this

*Journal of Physical Chemistry B*,

*109*(14), 6688-6693. https://doi.org/10.1021/jp0455430

**Finite temperature string method for the study of rare events.** / E, Weinan; Ren, Weiqing; Vanden Eijnden, Eric.

Research output: Contribution to journal › Article

*Journal of Physical Chemistry B*, vol. 109, no. 14, pp. 6688-6693. https://doi.org/10.1021/jp0455430

}

TY - JOUR

T1 - Finite temperature string method for the study of rare events

AU - E, Weinan

AU - Ren, Weiqing

AU - Vanden Eijnden, Eric

PY - 2005/4/14

Y1 - 2005/4/14

N2 - A method is presented for the study of rare events such as conformational changes arising in activated processes whose reaction coordinate is not known beforehand and for which the assumptions of transition state theory are invalid. The method samples the energy landscape adaptively and determines the isoprobability surfaces for the transition: by definition the trajectories initiated anywhere on one of these surfaces has equal probability to reach first one metastable set rather than the other. Upon weighting these surfaces by the equilibrium probability distribution, one obtains an effective transition pathway, i.e., a tube in configuration space inside which conformational changes occur with high probability, and the associated rate. The method is first validated on a simple two-dimensional example; then it is applied to a model of solid - solid transformation of a condensed system.

AB - A method is presented for the study of rare events such as conformational changes arising in activated processes whose reaction coordinate is not known beforehand and for which the assumptions of transition state theory are invalid. The method samples the energy landscape adaptively and determines the isoprobability surfaces for the transition: by definition the trajectories initiated anywhere on one of these surfaces has equal probability to reach first one metastable set rather than the other. Upon weighting these surfaces by the equilibrium probability distribution, one obtains an effective transition pathway, i.e., a tube in configuration space inside which conformational changes occur with high probability, and the associated rate. The method is first validated on a simple two-dimensional example; then it is applied to a model of solid - solid transformation of a condensed system.

UR - http://www.scopus.com/inward/record.url?scp=17544365232&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=17544365232&partnerID=8YFLogxK

U2 - 10.1021/jp0455430

DO - 10.1021/jp0455430

M3 - Article

VL - 109

SP - 6688

EP - 6693

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

IS - 14

ER -