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arXiv · 2105.03078

AutoMeKin2021: An open-source program for automated reaction discovery

Emilio Martínez-Núñez·George L. Barnes·David R. Glowacki·Sabine Kopec·Daniel Peláez·Aurelio Rodríguez·Roberto Rodríguez-Fernández·Robin J. Shannon·James J. P. Stewart·Pablo G. Tahoces·Saulo A. Vazquez
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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, 1922-1930). 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

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Emilio Martínez-Núñez, George L. Barnes, David R. Glowacki, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez, Roberto Rodríguez-Fernández, Robin J. Shannon, James J. P. Stewart, Pablo G. Tahoces, Saulo A. Vazquez. 2021-05-07. AutoMeKin2021: An open-source program for automated reaction discovery. https://arxiv.org/abs/2105.03078

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