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Supercomputing for Molecular Dynamics Simulations

Part of the book series: SpringerBriefs in Computer Science ((BRIEFSCOMPUTER))

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Abstract

This chapter outlines the work “Supercomputing for Molecular Dynamics Simulations: Handling Multi-Trillion Particles in Nanofluidics” and defines the overall scope of this book. Several flavors of molecular dynamics (MD) simulation are introduced, and we point out the different requirements on MD depending on the field in which MD is applied. Since we focus on the application of MD in the relatively new domain of process engineering, we discuss which ideas from molecular biology and its mature simulation codes can be re-used and which need to be re-thought. This is necessary since both molecular models as well as particle numbers used in computational molecular engineering noticeably vary from molecular biology. Furthermore, we outline the methodology and structure if this book.

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Notes

  1. 1.

    This section is based on M. Horsch, C. Niethammer, J. Vrabec, H. Hasse: Computational molecular engineering as an emerging technology in process engineering, Information Technology 55 (2013) 97–101. It represents joint work of the mentioned authors.

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Authors and Affiliations

  1. Intel Corporation, Santa Clara, CA, USA

    Alexander Heinecke

  2. Technische Universität München, Garching, Germany

    Wolfgang Eckhardt & Hans-Joachim Bungartz

  3. University of Kaiserslautern, Kaiserslautern, Germany

    Martin Horsch

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  1. Alexander Heinecke
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  2. Wolfgang Eckhardt
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  3. Martin Horsch
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  4. Hans-Joachim Bungartz
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Correspondence to Alexander Heinecke .

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Heinecke, A., Eckhardt, W., Horsch, M., Bungartz, HJ. (2015). Introduction. In: Supercomputing for Molecular Dynamics Simulations. SpringerBriefs in Computer Science. Springer, Cham. https://doi.org/10.1007/978-3-319-17148-7_1

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  • DOI: https://doi.org/10.1007/978-3-319-17148-7_1

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