Adaptive QM/MM simulations

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Increasing the size and complexity of atomistic systems in molecular simulationsis the driving force behind development of multi-scale techniques whichdescribe different regions of the system at different levels oftheory, e.g. using quantum mechanics (QM) where high accuracy is necessary and Molecular Mechanics (MM) where such a lower level of description is adequate, buttaking advantage of the high speed of MM models is essential due to the overall size of the system.Chemical processes such as reactant transport, diffusion,membrane transport, ionic conductance, corrosive fracture of materialsor solvated chemical reactions, when modelled using such a QM/MM approachall require reassignment of the QM and MM regions during the course of thesimulation. There is a unique opportunity to bring together threeparticipants, each of whom are in possession of an essentialcomponent, to implement and widely disseminate a novel software tool.