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AutoMeKin2021 : An open‐source program for automated reaction discovery

2021; Wiley; Volume: 42; Issue: 28 Linguagem: Inglês

10.1002/jcc.26734

1096-987X

Emilio Martı́nez-Núñez, George L. Barnes, David R. Glowacki, Sabine Kopec, Daniel Peláez, Aurelio Rodrı́guez, Roberto Rodríguez‐Fernández, Robin J. Shannon, James J.P. Stewart, Pablo G. Tahoces, Saulo A. Vázquez,

Protein Structure and Dynamics

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