The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials

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Publication Type Journal Article
School or College College of Science
Department Chemistry
Creator Voth, Gregory Alan
Other Author Larini, Luca; Lu, Lanyuan
Title The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials
Date 2010
Description Many methodologies have been proposed to build reliable and computationally fast coarse-grained potentials. Typically, these force fields rely on the assumption that the relevant properties of the system under examination can be reproduced using a pairwise decomposition of the effective coarse-grained forces. In this work it is shown that an extension of the multiscale coarse-graining technique can be employed to parameterize a certain class of two-body and three-body force fields from atomistic configurations. The use of explicit three-body potentials greatly improves the results over the more commonly used two-body approximation. The method proposed here is applied to develop accurate one-site coarse-grained water models.
Type Text
Publisher American Institute of Physics (AIP)
Journal Title The Journal of Chemical Physics
Volume 132
Issue 16
First Page 164107
Last Page 164101
DOI 10.1063/1.3394863
citatation_issn 219606
Language eng
Bibliographic Citation Larini, L., Lu, L., & Voth, G. A. (2010). The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials. Journal of Chemical Physics, 132(16), 164107-1-10.
Rights Management (c)American Institute of Physics. The following article by Larini, L., Lu, L., & Voth, G. A. appeared in Journal of Journal of Chemical Physics, 132 (16), 2010 and may be found at doi:10.1063/1.3394863.
Format Medium application/pdf
Format Extent 1,169,072 bytes
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Reference URL https://collections.lib.utah.edu/ark:/87278/s6sf3djd
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