Addressing the Folding of Intermolecular Springs in Particle Simulations: Fixed Image Convention

Mesoscopic simulations of long polymer chains and soft matter systems are conducted routinely in the literature order to assess long-lived relaxation processes manifested these systems. Coarse-grained are, however, prone unphysical intercrossing due their inherent softness. This issue can be resolved by introducing intermolecular bonds (the so-called slip-springs) which restore topological constraints. The separation vector determined enforcing commonly adopted minimum image convention (MIC). Because (ca 3–20 nm), subjecting samples extreme deformations lead topology violations when MIC. We propose fixed (FIC) for determining vectors overextended bonds, is more stable than MIC applicable deformations. FIC simple implement and, general, efficient Side-by-side comparisons between demonstrate that, using FIC, remains intact even situations with particle displacement nonaffine deformation. accuracy conventions same applying affine article accompanied corresponding code implementing FIC.