Molecular dynamics for polymeric fluids using discontinuous potentials (Q1360435)

Molecular dynamics simulation techniques for systems interacting with discontinuous potentials are discussed. Optimization and efficiency techniques are summarized for performing discontinuous molecular dynamics on serial computers with direct application to polymer-like fluids. Comparisons are presented for two algorithms: (1) single-event scheduling, and (2) multiple-event scheduling. The unity of the method is demonstrated for entangled chains, tethered chains, and heteronuclear chain mixtures.