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 |
Identifier |
ir-main,14198 |
ARK |
ark:/87278/s6sf3djd |
Setname |
ir_uspace |
ID |
704741 |
Reference URL |
https://collections.lib.utah.edu/ark:/87278/s6sf3djd |