Adaptive-partitioning QM/MM features a small, mobile QM subsystem, of which the contents will be automatically updated on the fly in a smooth manner during molecular dynamics simulations. Here, we report our recent progress in the development of the adaptive-partitioning schemes for the simulations of ion solvation and transport in complex systems.

Adaptive-partitioning QM/MM for dynamics simulations

252nd National Meeting (2016)

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