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Langevin dynamics simulations of macromolecules on parallel computers

✍ Scribed by Bernd Jung; Hans-Peter Lenhof; Peter Müller; Christine Rüb

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
746 KB
Volume
6
Category
Article
ISSN
1022-1344

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✦ Synopsis

Abstract

A parallel algorithm is developed that allows efficient Langevin‐dynamics simulations of macromolecular coils, which is the usual structure of synthetic polymers in solution and in bulk. Contrary to usual so‐called spatial decomposition algorithms, we map the one‐dimensional topology of the chain molecule on the parallel computer. The speedup of the algorithm is measured on different multi‐processor systems. The reliability of the parallel calculations is shown by comparison with sequential simulations.

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