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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Detalles Bibliográficos
Autores principales: Duster, Adam W., Wang, Chun-Hung, Lin, Hai
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6225285/
https://www.ncbi.nlm.nih.gov/pubmed/30154373
http://dx.doi.org/10.3390/molecules23092170

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6225285/
https://www.ncbi.nlm.nih.gov/pubmed/30154373
http://dx.doi.org/10.3390/molecules23092170

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