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AutoMeKin2021 : An open‐source program for automated reaction discovery
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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- PAR ID:
- 10449867
- Publisher / Repository:
- Wiley Blackwell (John Wiley & Sons)
- Date Published:
- Journal Name:
- Journal of Computational Chemistry
- Volume:
- 42
- Issue:
- 28
- ISSN:
- 0192-8651
- Format(s):
- Medium: X Size: p. 2036-2048
- Size(s):
- p. 2036-2048
- Sponsoring Org:
- National Science Foundation
