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

L Larini and LY Lu and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 132, 164107 (2010).

DOI: 10.1063/1.3394863

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. (C) 2010 American Institute of Physics. doi: 10.1063/1.3394863

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