A geometric embedding algorithm for efficiently generating semiflexible chains in the molten state

摘要: We present a novel method for generating starting polymer structures molecular simulations in the dense phase. The work describes ingredients of an algorithm creation large, or diluted amorphous polymeric systems close to equilibrium and provides measures its quality. model are made semiflexible (wormlike) repulsive multibead chains. key feature is efficiency, particular large systems, while approaching given local global chain characteristics. Its output has been proven serve as excellent basis subsequent off-lattice dynamics computer simulation. By combining growing with iterative relaxation technique we remove overlaps monomers. computing time linear number beads independent length. succeeds (bulky confined) up 100,000 less than hour on todays workstations.