AutoMeKin2021: An open-source program for automated reaction discovery.
J Comput Chem
; 42(28): 2036-2048, 2021 10 30.
Article
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| 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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Banco de datos:
MEDLINE
Idioma:
En
Revista:
J Comput Chem
Asunto de la revista:
QUIMICA
Año:
2021
Tipo del documento:
Article
País de afiliación:
España