Numerical Simulation in Molecular Dynamics
Publication year: 2007
ISBN: 978-3-540-68095-6
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Particle models play an important role in many applications in physics, chemistry and biology. They can be studied on the computer with the help of molecular dynamics simulations. This book presents in detail both the necessary numerical methods and techniques (linked-cell method, SPME-method, tree codes, multipole technique) and the theoretical background and foundations. It illustrates the aspects modelling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. Furthermore, detailed explanations are given to the different steps of numerical simulation, and code examples are provided.
Subject: Mathematics and Statistics, algorithm, algorithms, computer, linear optimization, modeling, molecular dynamics, numerical methods, numerics, simulation
