MPI-INF/SWS Research Reports 1991-2021

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Parallel algorithms for MD-simulations of synthetic polymers

Jung, Bernd and Lenhof, Hans-Peter and Müller, Peter and Rüb, Christine

January 1997, 32 pages.

Status: available - back from printing

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.

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  AUTHOR = {Jung, Bernd and Lenhof, Hans-Peter and M{\"u}ller, Peter and R{\"u}b, Christine},
  TITLE = {Parallel algorithms for MD-simulations of synthetic polymers},
  TYPE = {Research Report},
  INSTITUTION = {Max-Planck-Institut f{\"u}r Informatik},
  ADDRESS = {Im Stadtwald, D-66123 Saarbr{\"u}cken, Germany},
  NUMBER = {MPI-I-97-1-003},
  MONTH = {January},
  YEAR = {1997},
  ISSN = {0946-011X},