M. Kröger1, M. Müller2, J. Nievergelt2
CMES-Computer Modeling in Engineering & Sciences, Vol.4, No.5, pp. 559-570, 2003, DOI:10.3970/cmes.2003.004.559
Abstract We present a novel method for generating starting polymer structures for molecular simulations in the dense phase. The work describes the ingredients of an algorithm for the creation of large, dense or diluted amorphous polymeric systems close to equilibrium and provides measures for its quality. The model systems are made of semiflexible (wormlike) repulsive multibead chains. The key feature of the method is its efficiency, in particular for large systems, while approaching given local and global chain characteristics. Its output has been proven to serve as an excellent basis for subsequent off-lattice molecular dynamics computer simulation. By combining chain growing… More >
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