| 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 | ©American Institute of Physics. The following article by Larini, L., Lu, L., & Voth, G. A. appeared in Journal of Journal of Chemical Physics, 132 |
| 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 |