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人工力诱发反应方法在 GRRM17 程序中的实现和性能。

Implementation and performance of the artificial force induced reaction method in the GRRM17 program.

机构信息

Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo, 060-0810, Japan.

Precursory Research for Embryonic Science and Technology (PRESTO), Japan Science and Technology Agency (JST), Saitama, 332-0012, Japan.

出版信息

J Comput Chem. 2018 Feb 5;39(4):233-251. doi: 10.1002/jcc.25106. Epub 2017 Nov 14.

DOI:10.1002/jcc.25106
PMID:29135034
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5765425/
Abstract

This article reports implementation and performance of the artificial force induced reaction (AFIR) method in the upcoming 2017 version of GRRM program (GRRM17). The AFIR method, which is one of automated reaction path search methods, induces geometrical deformations in a system by pushing or pulling fragments defined in the system by an artificial force. In GRRM17, three different algorithms, that is, multicomponent algorithm (MC-AFIR), single-component algorithm (SC-AFIR), and double-sphere algorithm (DS-AFIR), are available, where the MC-AFIR was the only algorithm which has been available in the previous 2014 version. The MC-AFIR does automated sampling of reaction pathways between two or more reactant molecules. The SC-AFIR performs automated generation of global or semiglobal reaction path network. The DS-AFIR finds a single path between given two structures. Exploration of minimum energy structures within the hypersurface in which two different electronic states degenerate, and an interface with the quantum mechanics/molecular mechanics method, are also described. A code termed SAFIRE will also be available, as a visualization software for complicated reaction path networks. © 2017 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

摘要

本文报道了人工力诱导反应（AFIR）方法在即将推出的 2017 版 GRRM 程序（GRRM17）中的实现和性能。AFIR 方法是一种自动反应路径搜索方法，通过向系统中定义的片段施加或拉动人工力来引起系统的几何变形。在 GRRM17 中，有三种不同的算法，即多组分算法（MC-AFIR）、单组分算法（SC-AFIR）和双球算法（DS-AFIR），其中 MC-AFIR 是前一版 2014 年唯一可用的算法。MC-AFIR 可自动采样两个或多个反应物分子之间的反应途径。SC-AFIR 可自动生成全局或半全局反应路径网络。DS-AFIR 可找到给定两个结构之间的单一路径。还描述了在两个不同电子态简并的超曲面上探索最小能量结构以及与量子力学/分子力学方法的接口。还将提供一个名为 SAFIRE 的代码，作为复杂反应路径网络的可视化软件。©2017 作者。美国化学学会出版的《计算化学杂志》

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