AutoMeKin2021: An open‐source program for automated reaction discovery

• Published in: Journal of computational chemistry Vol. 42; no. 28; pp. 2036 - 2048
• Main Authors: Martínez‐Núñez, Emilio, Barnes, George L., Glowacki, David R., Kopec, Sabine, Peláez, Daniel, Rodríguez, Aurelio, Rodríguez‐Fernández, Roberto, Shannon, Robin J., Stewart, James J. P., Tahoces, Pablo G., Vazquez, Saulo A.
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 30-10-2021; Wiley Subscription Services, Inc
• Subjects: Applications programs; Automation; Chemical reactions; graph theory; kinetics; MD simulations; Molecular dynamics; Reaction mechanisms; Search algorithms; Source code; Source programs; Time series; Websites
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/jcc.26734

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
AutoMeKin is an open‐source package for automated reaction discovery. The source code, manual, installation instructions and web interface to submit online jobs are available at: https://rxnkin.usc.es/index.php/AutoMeKin