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Advanced Calculations and Visualization of Enzymatic Reactions with the Combined Quantum Classical Molecular Dynamics Code

机译:用综合量子经典分子动力学代码进行高级计算和酶促反应的可视化

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The parallel version of the Quantum Classical Molecular Dynamics code is presented. The execution time scales almost linearly with the number of processors. The measured overhead of the parallelization paradigm is extremely small which ensures the high efficiency of the presented method. Tools based on the Advanced Visualization System (AVS) framework were developed for visualization and analysis of the QCMD simulations.
机译:呈现了量子经典分子动力学代码的并行版本。执行时间几乎线性地缩放了处理器的数量。并行化范例的测量开销非常小,确保了所提出的方法的高效率。开发了基于高级可视化系统(AVS)框架的工具,用于可视化和分析QCMD仿真。

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