Computing time scales from reaction coordinates by milestoning
Computing time scales from reaction coordinates by milestoning
复制标题
DOI：
10.1063/1.1738640
复制
发表时间：
2004-06-15
影响因子：
4.4
通讯作者：
Elber, R
中科院分区：
文献类型：
--
作者：
Faradjian, AK;Elber, R
提出了一种算法，以计算沿反应坐标预定的里程碑之后的复杂过程的时间尺度。假定并通过基本的微观动力学来假定和构建一种非马克维亚跳跃机制。提出了一般分析分析，一个教学示例和非马克维亚模型的数值解决方案。理论推导对沿反应坐标的微观动力学类型没有任何假设。但是，详细的计算是针对布朗动力学的，其中速度在时间上不相关（但仍存在空间记忆）。（c）2004年美国物理研究所。
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.