AutoMeKin

Beschreibung

AutoMeKin, which stands for Automated Mechanisms and Kinetics, is an automated protocol to discover chemical reaction mechanisms and simulate the kinetics at the conditions of interest. Although the method was originally designed to find transition states (TSs) from reactive molecular dynamics (MD) simulations, several new tools have been incorporated throughout the past few years. The current pipeline consists of three steps: 1) Exploration of reaction mechanisms through MD simulations or chemical knowledge-based algorithms. 2) Use of Graph Theory algorithms to build the reaction network (RXNet). 3) Kinetics simulations. The program is interfaced with MOPAC2016, Qcore and Gaussian 09 (G09), but work is in progress to incorporate more electronic structure programs. GitHub page: https://github.com/emartineznunez/AutoMeKin