AutoMeKin2021: An open-source program for automated reaction discovery
Chemical Physics
2021-05-10 v1 Computational Physics
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
Keywords
Cite
@article{arxiv.2105.03078,
title = {AutoMeKin2021: An open-source program for automated reaction discovery},
author = {Emilio Martínez-Núñez and George L. Barnes and David R. Glowacki and Sabine Kopec and Daniel Peláez and Aurelio Rodríguez and Roberto Rodríguez-Fernández and Robin J. Shannon and James J. P. Stewart and Pablo G. Tahoces and Saulo A. Vazquez},
journal= {arXiv preprint arXiv:2105.03078},
year = {2021}
}
Comments
25 pages, 9 figures and 2 tables