Supercomputing for Molecular Dynamics Simulations: Handling Multi-Trillion Particles in Nanofluidics

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    Free delivery. Arrives by Monday, Oct 7. Or get it by Fri, Sep 27 with faster delivery. The work describes distributed and shared-memory parallelization on these platforms, including load balancing, with a particular focus on the efficient implementation of the compute kernels. The text also discusses the software-architecture of the resulting code. Springer Professional. Back to the search result list. Table of Contents Frontmatter Chapter 1. Introduction Abstract.

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    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. This section provides a compact description of the basics of MD simulation.