An O(N) general event-driven simulator: DYNAMO

Molecular-dynamics algorithms for systems 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 fairly specialized. We present DYNAMO, a general event-driven simulation package which displays the optimal asymptotic scaling of the computational cost with system size. DYNAMO provides reference implementations of the best available event-driven algorithms. These techniques allow the rapid simulation of both complex and large (& 10 particles) systems for long times. This software and its documentation are distributed under the GNU General Public license and can be freely downloaded from http://marcusbannerman.co.uk/dynamo.