Molecular--Dynamics Simulation of Statistical--Mechanical Systems, edited by G. Ciccotti and W. G. Hoover (North--Holland, Amsterdam, 1986). Home/Search Document Not in Database Summary Related Articles Check |
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Molecular Dynamics Simulations Of Polymer Systems - Dünweg, Grest, Kremer (Correct)
....for simulations. For more information, we refer the reader to a recent collection of reviews [7] on polymer simulations, as well as to the proceedings of recent summer schools on computer simulations in general [8, 9] For more technical information on MD simulation methods see Refs. [10 12]. Apart from the cases already mentioned, MD simulations (partly in combination with MC) have been successfully applied to polyelectrolyte solutions [13 15] networks [16 21] tethered chains [22] as well as polymer blends and block copolymers [23] An important field whose impact will increase ....
....destroys the conservation of the set of bond vectors n l i o . Similarly, for the continuum Molecular Dynamics, a single chain simulation quickly runs into problems of ergodicity, very similar to those which were found by Fermi, Pasta, and Ulam in the pioneering days of computer simulations [10]. The reason for this is that any model for a flexible polymer chain can, by coarse graining, be mapped onto a bead spring model (if it is not one already) Such a Hamiltonian is in turn very close to a harmonic system. Harmonic systems not only exhibit simple energy and momentum conservation, ....
Molecular--Dynamics Simulation of Statistical--Mechanical Systems, edited by G. Ciccotti and W. G. Hoover (North--Holland, Amsterdam, 1986).
Message-Passing Multi-Cell Molecular Dynamics on the.. - Beazley, Lomdahl (1993) (21 citations) (Correct)
....a scaling equation which agrees well with actually observed timings. To appear in Parallel Computing (1993) Present address: Department of Mathematics, University of Oregon, Eugene, OR 97403. y To whom correspondence should be addressed. 1 Introduction The molecular dynamics (MD) method [1, 2, 3] has been known for several decades and has been used successfully in atomistic simulation models of thousands of interacting particles to describe structural and dynamical properties of simple physical systems, such as liquids and solids. However, the application of MD to realistic problems from ....
....step is a minor part of the overall computation process compared to the effort involved in calculating forces. We have implemented the Verlet al..gorithm and a stochastic Runge Kutta algorithm. The Verlet al..gorithm is a multi step integrator requiring only one force evaluation per time step [1, 2]. Although the algorithm is a multi step integrator, it has the advantage of being self starting since only the positions and velocities are needed initially. A second order Runge Kutta scheme that has been adapted to solve stochastic differential equations for Langevin dynamics [15] has also been ....
Molecular Dynamics Simulations of Statistical-Mechanical Systems, Eds. G. Ciccotti and W. G. Hoover, North-Holland, Amsterdam (1986).
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