AutoMeKin2021: an open-source program for automated reaction discovery
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http://hdl.handle.net/10347/29128
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| Title: | AutoMeKin2021: an open-source program for automated reaction discovery |
| Author: | Martínez Núñez, Emilio Ryan Glowacki, David Barnes, George Kopec, Sabine Peláez, Daniel Rodríguez López, Aurelio Rodríguez Fernández, Roberto Shannon, Robin Stewart, James García Tahoces, Pablo Vázquez Rodríguez, Saulo Ángel |
| Affiliation: | Universidade de Santiago de Compostela. Departamento de Electrónica e Computación Universidade de Santiago de Compostela. Departamento de Química Física |
| Subject: | Graph theory | Kinetics | MD simulations | Reaction mechanisms | |
| Date of Issue: | 2021 |
| Publisher: | Wiley |
| Citation: | J Comput Chem. 2021;42:2036–2048. https://doi.org/10.1002/jcc.26734 |
| 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 |
| Publisher version: | https://doi.org/10.1002/jcc.26734 |
| URI: | http://hdl.handle.net/10347/29128 |
| DOI: | 10.1002/jcc.26734 |
| E-ISSN: | 1096-987X |
| Rights: | © 2021 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC. This is an open access article under the terms of the Creative Commons Attribution-NonCommercial-NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modifications or adaptations are made |
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Except where otherwise noted, this item's license is described as © 2021 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC. This is an open access article under the terms of the Creative Commons Attribution-NonCommercial-NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modifications or adaptations are made