[.pdf]Understanding Molecular Simulation: From Algorithms to Applications (Computational Science Series, V_(B0049P1ZNI)_drbook.pdf

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Understanding Molecular Simulation ScienceDirect ~ A good MD program requires a good algorithm to integrate Newtons equations of motion Accuracy for large time steps is more important because the longer the time step that one can use the fewer evaluations of the forces are needed per unit of simulation time For most MD applications Verletlike algorithms are perfectly adequate However sometimes it is convenient to employ a higherorder algorithm
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PDF Understanding Molecular Simulation From Algorithm ~ Understanding Molecular Simulation From Algorithms to Applications Daan Frenkel FOM Institute for Atomic and Molecular Physics Amsterdam The Netherlands Department of Chemical Engineering Faculty of Sciences University of Amsterdam Amsterdam The Netherlands
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