Implementation and performance of the artificial force induced reaction method in the GRRM17 program,Journal of Computational Chemistry

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Implementation and performance of the artificial force induced reaction method in the GRRM17 program
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2017-11-14 , DOI: 10.1002/jcc.25106
Satoshi Maeda ₁ , Yu Harabuchi _{1,

2} , Makito Takagi ₃ , Kenichiro Saita ₁ , Kimichi Suzuki _{1,

4} , Tomoya Ichino ₁ , Yosuke Sumiya ₃ , Kanami Sugiyama ₃ , Yuriko Ono ₁

Affiliation

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.

中文翻译：

GRRM17程序中人为力诱导反应方法的实现和性能

本文报告了即将发布的 2017 版 GRRM 程序 (GRRM17) 中人工力诱导反应 (AFIR) 方法的实施和性能。AFIR 方法是自动反应路径搜索方法之一，它通过用人工力推动或拉动系统中定义的碎片来引起系统中的几何变形。在 GRRM17 中，可以使用三种不同的算法，即多分量算法（MC-AFIR）、单分量算法（SC-AFIR）和双球体算法（DS-AFIR），其中 MC-AFIR 是唯一的之前的 2014 版本中已提供的算法。MC-AFIR 对两个或多个反应物分子之间的反应路径进行自动采样。SC-AFIR 自动生成全局或半全局反应路径网络。DS-AFIR 在给定的两个结构之间找到一条路径。还描述了对超表面内的最小能量结构的探索，其中两种不同的电子状态退化，以及与量子力学/分子力学方法的接口。一个名为 SAFIRE 的代码也将可用，作为复杂反应路径网络的可视化软件。© 2017 作者。计算化学杂志由 Wiley Periodicals, Inc. 出版。

更新日期：2017-11-14

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