RIA: Canonical Integration and Parallel Methods for Molecular Dynamics

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9408973 Okunbor Computer simulation of molecular dynamics is the study of time evolution of the dynamical state of a system of interacting particles or bodies by the computation of trajectories of particles based on the numerical integration of Newton's equations of motion. Many-body and many-particle systems arise in several applications, such as in studies of the dynamics of biological macromoleculesin drug design, in the simulation of plasmas, in vehicle and space structure simulation and in cosmology. The dimension of this system of ordinary differential equations is of the order of tens of thousands. To solve such a system requires an enormous amount of computer time. This project aims to develop cost effective and globally stable algorithms for molecular dynamics simulations, with an emphasis on schemes suitable for large systems. The project concentrates on the development of integration methods that would facilitate: taking much larger step sizes without sacrificing accuracy, extension of the multiple-time stepping strategy to higher-order integrators and the application of Psi Calculus for partitioning, scheduling and routing the arrays to the multiprocessors to cut down the computation time by a significant proportion. ***