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arXiv · 1607.08304

Non-uniqueness of local stress of three-body potentials in molecular simulations

Koh M. Nakagawa·Hiroshi Noguchi
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Abstract

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 using coarse-grained and atomistic molecular dynamics simulations.

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Koh M. Nakagawa, Hiroshi Noguchi. 2016-07-28. Non-uniqueness of local stress of three-body potentials in molecular simulations. https://doi.org/10.1103/physreve.94.053304

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