Data for Simple position and orientation preconditioning scheme for minimum energy path calculations

In the case of reactions involving more than one molecule, generating initial reactant and product configurations requires careful consideration of the relative position and orientations of the reactive molecules in order to ensure that the resulting MEP calculation proceeds without converging on an alternative reaction-path, and without requiring excessive numbers of optimization iterations; as such, this initial system set-up is most commonly performed “by hand”, with an expert user arranging reactive molecules in space to ensure that the following MEP calculation runs smoothly.

In this Article, we introduce a simple preconditioning scheme which replaces this labour-intensive, human-knowledge-based step with an automated deterministic computational scheme. In our approach, initial reactant and product configurations are generated such that steric hindrance between reactive molecules is minimized in the reactant and product configurations, while also simultaneously requiring minimal structural differences between the reactants and products.