AutoMeKin2021: an open-source program for automated reaction discovery
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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
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J Comput Chem. 2021;42:2036–2048. https://doi.org/10.1002/jcc.26734
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https://doi.org/10.1002/jcc.26734Sponsors
This work was partially supported by the Ministerio de Ciencia e Innovacion (Grant # PID2019-107307RB-I00). G. L. B. gratefully acknowledges support from the National Science Foundation under grant No. 1763652
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© 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