ARTICLE
Coarse-graining models for molecular dynamics simulations of FCC metals
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Department of Mechanical Engineering, Sharif University of Technology, Tehran
Submission date: 2017-01-01
Acceptance date: 2017-09-25
Online publication date: 2018-07-15
Publication date: 2018-07-15
Journal of Theoretical and Applied Mechanics 2018;56(3):601-614
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ABSTRACT
In this paper, four coarse-graining (CG) models are proposed to accelerate molecular dynamics
simulations of FCC metals. To this aim, at first, a proper map between beads of the
CG models and atoms of the all-atom (AA) system is assigned, afterwards mass of the beads
and the parameters of the CG models are determined in a manner that the CG models and
the original all-atom model have the same physical properties. To evaluate and compare
precision of these four CG models, different static and dynamic simulations are conducted.
The results show that these CG models are at least 4 times faster than the AA model, while
their errors are less than 1 percent.