Journal ArticleDOI
A 10000 particle molecular dynamics model with long range forces
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TLDR
In this paper, a technique for the computer simulation of the motion of 10,000 simulated molecules is described, where the number of computer operations per time-step is proportional to the number simulated particles even though the force of interaction may be long range and no force cut-off is employed.About:
This article is published in Chemical Physics Letters.The article was published on 1973-09-01. It has received 90 citations till now. The article focuses on the topics: Range (particle radiation) & Molecular dynamics.read more
Citations
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Interionic potentials in alkali halides and their use in simulations of the molten salts
M.J.L. Sangster,M. Dixon +1 more
TL;DR: In this paper, the authors present a survey of interionic potential models for alkali halides, including the rigid ion potentials of Fumi and Tosi, and a major part of the section is devoted to deriving a new set of polarizable ion potential, which incorporate the ideas behind the lattice dynamical shell model.
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Multiscale flow simulations using particles
TL;DR: In this article, the authors review Lagrangian, multiresolution, particle methods such as vortex methods and smooth particle hydrodynamics for continuous flows and molecular dynamics for the simulation of flows at the atomistic scale.
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Multiple time-step methods in molecular dynamics
TL;DR: In this paper, a new method for molecular dynamics computer simulations, called the multiple time-step (MTS) method, is described, in which two or more time steps of different lengths are used to integrate the equations of motion in systems governed by continuous potential functions.
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P3M3DP-the three-dimensional periodic particle-particle/particle-mesh program
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Optimisation of the Ewald Sum for Large Systems
TL;DR: Techniques are described for optimising the Ewald sum in the simulation of systems containing large numbers of charged particles, using a “small-cell” version of the link-cell method for the real-space sum.
References
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Journal ArticleDOI
An algorithm for the machine calculation of complex Fourier series
J.W. Cooley,John W. Tukey +1 more
TL;DR: Good generalized these methods and gave elegant algorithms for which one class of applications is the calculation of Fourier series, applicable to certain problems in which one must multiply an N-vector by an N X N matrix which can be factored into m sparse matrices.
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Studies in Molecular Dynamics. I. General Method
Berni J. Alder,T. E. Wainwright +1 more
TL;DR: A method is outlined by which it is possible to calculate exactly the behavior of several hundred interacting classical particles so that the solution of many problems in both equilibrium and nonequilibrium statistical mechanics is discussed.
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Molecular Dynamics Study of Liquid Water
TL;DR: In this paper, a sample of water, consisting of 216 rigid molecules at mass density 1 gm/cm3, has been simulated by computer using the molecular dynamics technique, subject to an effective pair potential that incorporates the principal structural effects of manybody interactions in real water.
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Quiet high resolution computer models of a plasma
TL;DR: The Quiet Particle-Mesh model (QPM) as discussed by the authors uses a Gaussian-shaped charge cloud and careful shaping of the potential solution in either real or transform space, which is suitable for large collisionless plasma simulations with 10 5 or more particles.
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Isothermal molecular dynamics calculations for liquid salts
TL;DR: In this article, the molecular dynamics algorithm of Verlet was extended to study dense neutral assemblies of charged particles under specified V-T conditions, and the results were obtained for liquid alkali chlorides at 1273°K.