AutoMeKin is a computer program designed for the automated exploration of reaction mechanisms. It employs MD simulations combined with Graph Theory algorithms or Heuristics to pinpoint transition states. The subsequent step involves microkinetic modelling on the obtained reaction network, yielding a comprehensive array of kinetic results. The only prerequisite for utilizing AutoMeKin is providing an initial structure in XYZ format. The method is described in these two publications: 1 2. Currently, AutoMeKin seamlessly interfaces with MOPAC2016, Entos Qcore and Gaussian.
