Computing time scales from reaction coordinates by milestoning

被引:513
作者
Faradjian, AK [1 ]
Elber, R [1 ]
机构
[1] Cornell Univ, Dept Comp Sci, Ithaca, NY 14853 USA
关键词
D O I
10.1063/1.1738640
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
An algorithm is presented to compute time scales of complex processes following predetermined milestones along a reaction coordinate. A non-Markovian hopping mechanism is assumed and constructed from underlying microscopic dynamics. General analytical analysis, a pedagogical example, and numerical solutions of the non-Markovian model are presented. No assumption is made in the theoretical derivation on the type of microscopic dynamics along the reaction coordinate. However, the detailed calculations are for Brownian dynamics in which the velocities are uncorrelated in time (but spatial memory remains).(C) 2004 American Institute of Physics.
引用
收藏
页码:10880 / 10889
页数:10
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