AutoMeKin2021: An open‐source program for automated reaction discovery

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 se...

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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
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Abstract	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
AbstractList	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 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
Author	Kopec, Sabine Rodríguez, Aurelio Tahoces, Pablo G. Rodríguez‐Fernández, Roberto Barnes, George L. Glowacki, David R. Stewart, James J. P. Vazquez, Saulo A. Martínez‐Núñez, Emilio Shannon, Robin J. Peláez, Daniel
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Snippet	AutoMeKin2021 is an updated version of tsscds2018, a program for the automated discovery of reaction mechanisms (J. Comput. Chem. 2018, 39, 1922). This release... AutoMeKin2021 is an updated version of tsscds2018, a program for the automated discovery of reaction mechanisms ( J. Comput. Chem . 2018 , 39 , 1922). This...
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Title	AutoMeKin2021: An open‐source program for automated reaction discovery
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