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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Bibliografiske detaljer
Udgivet i:J Chem Theory Comput
Main Authors: Giese, Timothy J., Panteva, Maria T., Chen, Haoyuan, York, Darrin M.
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2014
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC4325604/
https://ncbi.nlm.nih.gov/pubmed/25691830
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500799g
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