The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials.
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.
Larini
Luca
L
Department of Chemistry and Center for Biophysical Modeling and Simulation, University of Utah, 315 S 1400 E, Salt Lake City, Utah 84112, USA.
Lu
Lanyuan
L
Voth
Gregory A
GA
D000465:Algorithms; D003198:Computer Simulation; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D015203:Reproducibility of Results; D014867:Water / Q000737:chemistry*
D014867:Water