Journal
MOLECULAR SIMULATION
Volume 41, Issue 1-3, Pages 168-189Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2014.911870
Keywords
on-the-fly reclassification; adaptive partition; partial charge transfer; conservation of energy and momentum; electronegativity equalisation
Funding
- National Science Foundation [CHE0952337, CHE-130090]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0952337] Funding Source: National Science Foundation
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Combined quantum mechanics/molecular mechanics (QM/MM) methods have been widely used in multi-scale modelling and simulations of physical, chemical and biological processes in complex environments. In this review, we provide an overview of the recently developed QM/MM algorithms, with emphasis on our works, towards the ultimate goal of establishing an open boundary between the QM and MM subsystems. The open boundary is characterised by on-the-fly exchanges of partial charges and atoms between the QM and MM subsystems, allowing us to focus on the small QM subsystem of primary interest in dynamics simulations. An open-boundary scheme has the promise to the utilisations of small QM subsystems, high-levels of QM theory and long simulation times, which can potentially lead to new insights.
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