A Topology-Preserving Python Framework for Reliable Initialization of Star and Cyclic Polymer Architectures in Molecular Dynamics (LAMMPS) Simulations

Oluwatumininu Emmanuel Ayo-Ojo, Akpevweoghene Ogheneowho Ugono, Nkosinathi Dlamini

Accurate initialization of polymer architectures remains a critical yet underappreciated determinant of reliability in molecular dynamics simulations of soft matter systems. Errors…