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

J Chem Phys. 2010 Apr 28;132(16):164107. 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.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Algorithms
  • Computer Simulation
  • Models, Chemical*
  • Molecular Dynamics Simulation
  • Reproducibility of Results
  • Water / chemistry*

Substances

  • Water