Titlebook: Numerical Simulation in Molecular Dynamics; Numerics, Algorithms Michael Griebel,Gerhard Zumbusch,Stephan Knapek Textbook 2007 Springer-Ver

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.Mastery of principles Is enhanced with a set of some solvedIn the last few decades, much research work was conducted to improve ship structure analysis and design. Most of the efforts were directed to improve the strength of hull girder and to use the method of finite element analysis more efficien

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,Computer Simulation — a Key Technology,s the description of nature. It serves to develop an appropriate system of concepts. However, in most cases, mere observation is not enough to find the underlying principles. Most processes are too complex and can not be clearly separated from other processes that interact with them. Only in rare ex

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,From the Schrödinger Equation to Molecular Dynamics,n why it makes sense to apply the laws of classical mechanics, even though one should use the laws of quantum mechanics. Readers that are more interested in the algorithmic details or in the implementation of algorithms in molecular dynamics can skip this chapter.

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The Linked Cell Method for Short-Range Potentials,So far, we left open how to evaluate the potentials or forces efficiently and how to choose a suitable time integration method. The following chapters will cover these issues. Note that the different methods and algorithms for the evaluation of the forces depend strongly on the kind of the potential

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Parallelization,echnique and MPI (message passing interface) [7] as a communication library. Parallelization is used to reduce the time needed to execute the necessary computations. This is done by distributing the computations to several processors, which can then execute these computations simultaneously, at leas