Nonuniqueness of local stress of three-body potentials in molecular simulations

Microscopic stress fields are widely used in molecular simulations to understand mechanical behavior. Recently, decomposition methods of multibody forces to central force pairs between the interacting particles have been proposed. Here, we introduce a force center of a three-body potential and propo...

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Bibliographic Details
Published in:Physical review. E 2016-11, Vol.94 (5-1), p.053304-053304, Article 053304
Main Authors: Nakagawa, Koh M, Noguchi, Hiroshi
Format: Article
Language:English
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Summary:Microscopic stress fields are widely used in molecular simulations to understand mechanical behavior. Recently, decomposition methods of multibody forces to central force pairs between the interacting particles have been proposed. Here, we introduce a force center of a three-body potential and propose different force decompositions that also satisfy the conservation of translational and angular momentum. We compare the force decompositions by stress-distribution magnitude and discuss their difference in the stress profile of a bilayer membrane by using coarse-grained and atomistic molecular dynamics simulations.
ISSN:2470-0045
2470-0053
DOI:10.1103/physreve.94.053304