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Parallel algorithms for MD-simulations of synthetic polymers

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Lenhof,  Hans-Peter
Algorithms and Complexity, MPI for Informatics, Max Planck Society;

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Müller,  Peter
Algorithms and Complexity, MPI for Informatics, Max Planck Society;

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Rüb,  Christine
Algorithms and Complexity, MPI for Informatics, Max Planck Society;

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MPI-I-97-1-003.pdf
(Any fulltext), 403KB

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Citation

Jung, B., Lenhof, H.-P., Müller, P., & Rüb, C.(1997). Parallel algorithms for MD-simulations of synthetic polymers (MPI-I-1997-1-003). Saarbrücken: Max-Planck-Institut für Informatik.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0014-9FD0-7
Abstract
Molecular dynamics simulation has become an important tool for testing and developing hypotheses about chemical and physical processes. Since the required amount of computing power is tremendous there is a strong interest in parallel algorithms. We deal with efficient algorithms on MIMD computers for a special class of macromolecules, namely synthetic polymers, which play a very important role in industry. This makes it worthwhile to design fast parallel algorithms specifically for them. Contrary to existing parallel algorithms, our algorithms take the structure of synthetic polymers into account which allows faster simulation of their dynamics.