Abstract
Molecular dynamics simulations are an important means to study macroscopic phenomena at a microscopic level. Due to their huge demand for computing resources, implementations on parallel processor networks are an important topic of research. Some aspects of the design of parallel programs and of the implementations of such programs on a processor network are reviewed. Three general techniques for exploiting parallelism and their appropriateness in the context of molecular dynamics are discussed. We show that short-range and multi-particle potentials can efficiently be implemented when geometric parallelism is used. Our approach is demonstrated by showing some results of large scale molecular dynamics simulations on the nucleation properties of linear chain molecules. These results show that parallel processor networks open new perspectives for the study of large systems and problems which could not previously be dealt with.
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Hilbers, P.A.J., Esselink, K. (1993). Parallel Computing and Molecular Dynamics Simulations. In: Allen, M.P., Tildesley, D.J. (eds) Computer Simulation in Chemical Physics. NATO ASI Series, vol 397. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-1679-4_13
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DOI: https://doi.org/10.1007/978-94-011-1679-4_13
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