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

2010/04/26 by Luca Larini, Lanyuan Lu, Gregory A. Voth · 30 citations
Materials Science · Engineering · Chemistry · #Block Copolymer Self-Assembly #Nanopore and Nanochannel Transport Studies #Electrostatics and Colloid Interactions

paper · doi:10.1063/1.3394863

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.

Citations

• The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models
• The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models
• The missing term in effective pair potentials
• Multiscale coarse graining of liquid-state systems

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