Automated simulation of gas-phase reactions on distributed and cloud computing infrastructures

The Grid Empowered Molecular Simulator GEMS enabling fully ab initio virtual experiments through rigorous theoretical and computational procedures has been upgraded with a novel scheme for automated generation of three-atom potential energy surfaces. The scheme is based on a space-reduced formulation of the so-called bond-order variables allowing for a balanced representation of the attractive and repulsive regions of a diatom configuration space. The deployment and use of the resulting upgraded machinery on distributed and cloud computing infrastructures is also discussed. © Springer International Publishing AG 2017.