Research output per year
Research output per year
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.
Original language | English |
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Pages (from-to) | 3329-3338 |
Number of pages | 10 |
Journal | Journal of Computational Chemistry |
Volume | 32 |
Issue number | 15 |
DOIs | |
Publication status | Published - 30 Nov 2011 |
Research output: Contribution to journal › Article › peer-review
Research output: Contribution to journal › Article › peer-review
Research output: Contribution to journal › Article › peer-review
Lue, L. (Invited speaker)
Activity: Talk or presentation types › Invited talk
Lue, L. (Speaker)
Activity: Participating in or organising an event types › Participation in conference