A temperature-dependent nudged-elastic-band algorithm

被引：49

作者：

Crehuet, R ^{[1
]}

Field, MJ ^{[1
]}

机构：

[1] Jean Pierre Ebel CEA, Lab Dynam Mol, Inst Biol Struct, CNRS, F-38027 Grenoble 1, France

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 118卷 / 21期

关键词：

D O I：

10.1063/1.1571817

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this paper we present a method to introduce temperature corrections to a minimum-energy reaction path. The method is based on the maximization of the flux for the Smoluchowski equation and it is implemented using a nudged-elastic-band algorithm. We present the results of applying the algorithm to transitions in three systems-the three-well potential, the alanine dipeptide, and a molecular ratchet-and also remark on some points related to the location of temperature-dependent paths and the nature of the transition state. (C) 2003 American Institute of Physics.

引用

页码：9563 / 9571

页数：9

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