论文信息 - Parallel MD-Simulations of Synthetic Polymers

Parallel MD-Simulations of Synthetic Polymers

A parallel algorithm is presented that allows efficient Langevin–dynamics simulations of single macromolecular coils which are the typical structure of synthetic polymers in solution and in bulk. Contrary to the usual spatial decomposition algorithms, we map the one–dimensional topology of the chain molecule on the parallel computer. Only short–range interactions between atoms are considered. The necessary neighbour search is done by a master–slave method.

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