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.

13 pages, 11 figures

References in corpus (3)

• A Unified Interpretation of Stress in Molecular Systems
• A novel method for measuring the bending rigidity of model lipid membranes by simulating tethers
• Transport coefficients of dissipative particle dynamics with finite time step

Cited by in corpus (3)

• 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
• Local stress in cylindrically curved lipid membrane: insights into local versus global lateral fluidity models