2008 NSTI Nanotechnology Conference and Trade Show - Nanotech 2008 - 11th Annual

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TechConnect Summit
Clean Technology 2008

Fast Adaptive Computation of Neighbouring Atoms

S. Redon

molecular dynamics, Monte Carlo, neighbouring atoms

The main cost of a molecular dynamics or Monte Carlo simulation is the computation of the current potential energy or forces resulting from the interaction of atoms composing the molecular system. When a distance cut-off is used to speed up this computation, a fast method is needed to determine pairs of neighbouring atoms. We have recently introduced an adaptive torsion-angle quasi-statics simulation algorithm. Our adaptive algorithms enable a user to finely trade between precision and computational cost, while providing some precision guarantees [Rossi et al. 2007]. In this talk, we present a novel algorithm to efficiently determine pairs of neighbouring atoms, which takes advantage of the adaptivity of the simulation to speed up the computations, resulting in potentially large speedups when few degrees of freedom are active. R. Rossi, M. Isorce, S. Morin, J. Flocard, K. Arumugam, S. Crouzy, M. Vivaudou, and S. Redon. “Adaptive torsion-angle quasi-statics: a general simulation method with applications to protein structure analysis and design”. Bioinformatics 2007 23(13):i408-i417

Nanotech 2008 Conference Program Abstract