On-the-fly determination of active region centers in adaptive-partitioning QM/MM

• Published in: Physical chemistry chemical physics : PCCP Vol. 22; no. 34; pp. 1937 - 19317
• Main Author: Yang, Zeng-hui
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 08.09.2020
• Subjects: Adaptive systems; Criteria; Methods; Molecular dynamics; Partitioning; Potential energy; Quantum mechanics; Simulation

Quantum mechanics/molecular mechanics (QM/MM) methods are widely used in molecular dynamics (MD) simulations of large systems. By partitioning the system into active and environmental regions and treating them with different levels of theory, QM/MM methods achieve accuracy and efficiency at the same...