Adaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes

Adaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes

In combined quantum-mechanical/molecular-mechanical (QM/MM) dynamics simulations, the adaptive-partitioning (AP) schemes reclassify atoms on-the-fly as QM or MM in a smooth manner. This yields a mobile QM subsystem with contents that are continuously updated as needed. Here, we tailor the Hamiltonia...

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Bibliographic Details
Main Authors: Adam W. Duster, Chun-Hung Wang, Hai Lin
Format: Article
Language:English
Published: MDPI AG 2018-08-01
Series:Molecules
Subjects:
combined QM/MM
molecular dynamics simulations
energy conservation
radial distribution function
adaptive partitioning
Online Access:http://www.mdpi.com/1420-3049/23/9/2170

Internet

http://www.mdpi.com/1420-3049/23/9/2170

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