TY - JOUR
T1 - AutoMeKin2021
T2 - An open‐source program for automated reaction discovery
AU - Martínez‐Núñez, Emilio
AU - Barnes, George L.
AU - Glowacki, David R.
AU - Kopec, Sabine
AU - Peláez, Daniel
AU - Rodríguez, Aurelio
AU - Rodríguez‐Fernández, Roberto
AU - Shannon, Robin J.
AU - Stewart, James J. P.
AU - Tahoces, Pablo G.
AU - Vazquez, Saulo A.
PY - 2021/10/30
Y1 - 2021/10/30
N2 - 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
AB - 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
U2 - 10.1002/jcc.26734
DO - 10.1002/jcc.26734
M3 - Article (Academic Journal)
C2 - 34387374
SN - 0192-8651
VL - 42
SP - 2036
EP - 2048
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
IS - 28
ER -