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

Luca Larini, Lanyuan Lu, Gregory A. Voth

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82 Scopus citations

Abstract

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.

Original languageEnglish (US)
Article number164107
JournalJournal of Chemical Physics
Volume132
Issue number16
DOIs
StatePublished - Apr 28 2010

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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