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AutoMeKin2021: An open-source program for automated reaction discovery.
Martínez-Núñez, Emilio; Barnes, George L; Glowacki, David R; Kopec, Sabine; Peláez, Daniel; Rodríguez, Aurelio; Rodríguez-Fernández, Roberto; Shannon, Robin J; Stewart, James J P; Tahoces, Pablo G; Vazquez, Saulo A.
Afiliación
  • Martínez-Núñez E; Department of Physical Chemistry, University of Santiago de Compostela, Santiago de Compostela, Spain.
  • Barnes GL; Department of Chemistry and Biochemistry, Siena College, Loudonville, New York, USA.
  • Glowacki DR; Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK.
  • Kopec S; Institut de Sciences Moléculaires d'Orsay, UMR 8214, Université Paris-Sud - Université Paris-Saclay, Orsay, France.
  • Peláez D; Institut de Sciences Moléculaires d'Orsay, UMR 8214, Université Paris-Sud - Université Paris-Saclay, Orsay, France.
  • Rodríguez A; Galicia Supercomputing Center (CESGA), Santiago de Compostela, Spain.
  • Rodríguez-Fernández R; Department of Physical Chemistry, University of Santiago de Compostela, Santiago de Compostela, Spain.
  • Shannon RJ; Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK.
  • Stewart JJP; Stewart Computational Chemistry, Colorado Springs, Colorado, USA.
  • Tahoces PG; Department of Electronics and Computer Science, University of Santiago de Compostela, Santiago de Compostela, Spain.
  • Vazquez SA; Department of Physical Chemistry, University of Santiago de Compostela, Santiago de Compostela, Spain.
J Comput Chem ; 42(28): 2036-2048, 2021 10 30.
Article en En | MEDLINE | ID: mdl-34387374
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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Texto completo: 1 Banco de datos: MEDLINE Idioma: En Año: 2021 Tipo del documento: Article
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Texto completo: 1 Banco de datos: MEDLINE Idioma: En Año: 2021 Tipo del documento: Article