Adaptive QM/MM simulations

增加分子模拟中原子系统的规模和复杂性是多尺度技术发展的驱动力，这些技术在不同的理论水平上描述系统的不同区域，例如使用量子力学(QM)在需要高精度的地方是必要的，在分子力学(MM)在这样的较低水平的描述是足够的，但由于系统的整体规模，利用MM模型的高速是必不可少的。当使用这种QM/MM方法建模时，化学反应过程，如反应物的传输、扩散、膜传输、离子电导、材料的腐蚀断裂或溶剂化的化学反应，都需要在模拟过程中重新分配QM和MM区域。这是一个独特的机会，可以将三个参与者聚集在一起，每个参与者都拥有一个基本组件，以实施和广泛传播一个新的软件工具。

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.