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DynamO : a free O(N) general event-driven molecular dynamics simulator

Bannerman, M. N. and Sargant, R. and Lue, L. (2011) DynamO : a free O(N) general event-driven molecular dynamics simulator. Journal of Computational Chemistry, 32 (15). pp. 3329-3338. ISSN 0192-8651

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Abstract

Molecular dynamics algorithms for systems of particles interacting through discrete or "hard" potentials are fundamentally different to the methods for continuous or "soft" potential systems. Although many software packages have been developed for continuous potential systems, software for discrete potential systems based on event-driven algorithms are relatively scarce and specialized. We present DynamO, a general event-driven simulation package, which displays the optimal O(N) asymptotic scaling of the computational cost with the number of particles N, rather than the O(N log N) scaling found in most standard algorithms. DynamO provides reference implementations of the best available event-driven algorithms. These techniques allow the rapid simulation of both complex and large (>10(6) particles) systems for long times. The performance of the program is bench-marked for elastic hard sphere systems, homogeneous cooling and sheared inelastic hard spheres, and equilibrium Lennard-Jones fluids.

Item type: Article
ID code: 35047
Keywords: molecular dynamics, event-driven simulation, discontinuous potentials, hard spheres, square-well potential, force field, computer simulation, gases, Chemical engineering
Subjects: Technology > Chemical engineering
Department: Faculty of Engineering > Chemical and Process Engineering
Related URLs:
    Depositing user: Pure Administrator
    Date Deposited: 24 Oct 2011 13:48
    Last modified: 23 Mar 2013 14:52
    URI: http://strathprints.strath.ac.uk/id/eprint/35047

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