Simple position and orientation preconditioning scheme for minimum energy path calculations

Minimum-energy path (MEP) calculations, such as those typified by the nudged elastic band method, require input of reactant and product molecular configurations at initialization. In case reactions involving more than one molecule, generating initial requires careful consideration relative position orientations reactive molecules in order to ensure that resulting MEP calculation proceeds without converging on an alternative reaction-path, requiring excessive numbers optimization iterations; such, this system set-up is most commonly performed “by hand,” with expert user arranging space following runs smoothly. Article, we introduce a simple preconditioning scheme which replaces labor-intensive, human-knowledge-based step automated deterministic computational scheme. our approach, are generated steric hindrance between minimized configurations, while also simultaneously minimal structural differences reactants products. The method demonstrated using benchmark test-set >3400 organic reactions, where comparison reactant/product approach compare very well were ad hoc basis.