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[2021-09-28] Adaptive Multiscale Simulations: QM/MM and Beyond

Posted:2021-09-27  Visits:

Title: Adaptive Multiscale Simulations: QM/MM and Beyond

Speaker: Prof. Hai Lin, University of Colorado Denver

Date: 2021-09-28 10:00

Location: Online (voov meeting: 631 134 388,password:210928)

Abstract:

In adaptive multiscale simulations, atomic descriptions may vary on-the-fly continuously and smoothly between different levels of theory. For example, adaptive QM/MM allows atoms to be reclassified on-the-fly as QM or MM in simulations. This enables the use of a small QM zone, the contents of which are updated automatically as needed. Adaptive QM/MM is very attractive to the modeling of diffusive systems such as ion solvation and transport. This talk will introduce the family of adaptive-partitioning algorithms, followed by the extensions of these methods to treat proton transfer via the Grotthuss mechanism. We will also present our latest progress that goes beyond the two-layer QM/MM models.