Multipolar Ewald Methods, 2: Applications Using a Quantum Mechanical Force Field

[Image: see text] A fully quantum mechanical force field (QMFF) based on a modified “divide-and-conquer” (mDC) framework is applied to a series of molecular simulation applications, using a generalized Particle Mesh Ewald method extended to multipolar charge densities. Simulation results are present...

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Detalles Bibliográficos
Autores principales: Giese, Timothy J., Panteva, Maria T., Chen, Haoyuan, York, Darrin M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4325604/
https://www.ncbi.nlm.nih.gov/pubmed/25691830
http://dx.doi.org/10.1021/ct500799g

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4325604/
https://www.ncbi.nlm.nih.gov/pubmed/25691830
http://dx.doi.org/10.1021/ct500799g

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