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

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.

arXiv comment13 pages, 11 figures

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Cited by in corpus (4)

• Determination of Elastic Parameters of Lipid Membranes with Molecular Dynamics: A Review of Approaches and Theoretical Aspects
• Local stress and elastic properties of lipid membranes obtained from elastic energy variation
• Virtual bending method to calculate bending rigidity, saddle-splay modulus, and spontaneous curvature of thin fluid membrane
• Local stress in cylindrically curved lipid membrane: insights into local versus global lateral fluidity models