AutoMeKin2021: An open-source program for automated reaction discovery,Journal of Computational Chemistry

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AutoMeKin2021: An open-source program for automated reaction discovery
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2021-08-13 , DOI: 10.1002/jcc.26734
Emilio Martínez-Núñez ₁ , George L Barnes ₂ , David R Glowacki ₃ , Sabine Kopec ₄ , Daniel Peláez ₄ , Aurelio Rodríguez ₅ , Roberto Rodríguez-Fernández ₁ , Robin J Shannon ₃ , James J P Stewart ₆ , Pablo G Tahoces ₇ , Saulo A Vazquez ₁

Affiliation

AutoMeKin2021 is an updated version of tsscds2018, a program for the automated discovery of reaction mechanisms (J. Comput. Chem. 2018, 39, 1922). This release features a number of new capabilities: rare-event molecular dynamics simulations to enhance reaction discovery, extension of the original search algorithm to study van der Waals complexes, use of chemical knowledge, a new search algorithm based on bond-order time series analysis, statistics of the chemical reaction networks, a web application to submit jobs, and other features. The source code, manual, installation instructions and the website link are available at: https://rxnkin.usc.es/index.php/AutoMeKin

中文翻译：

AutoMeKin2021：用于自动反应发现的开源程序

AutoMeKin2021 是 tsscds2018 的更新版本，tsscds2018 是一个用于自动发现反应机制的程序 ( J. Comput. Chem . 2018 , 39 , 1922)。此版本具有许多新功能：用于增强反应发现的稀有事件分子动力学模拟、扩展原始搜索算法以研究范德华配合物、使用化学知识、基于键序时间序列分析的新搜索算法、化学反应网络的统计数据、提交作业的 Web 应用程序以及其他功能。源代码、手册、安装说明和网站链接位于：https://rxnkin.usc.es/index.php/AutoMeKin

更新日期：2021-09-09

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