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Please use this identifier to cite or link to this item: http://hdl.handle.net/1807/25559

Title: Energy-based Error Control Strategies Suitable for Long MD Simulations
Authors: Easley, Kante
Advisor: Enright, Wayne
Department: Computer Science
Keywords: Molecular Dynamics
Numerical Analysis
Error Control
Issue Date: 31-Dec-2010
Abstract: When evaluating integration schemes used in molecular dynamics (MD) simulations, energy conservation is often cited as the primary criterion by which the integrators should be com- pared. As a result variable stepsize Runge-Kutta methods are often ruled out of consideration due to their characteristic energy drift. We have shown that by appropriately modifying the stepsize selection strategy in a variable stepsize RK method it is possible for the MD practitioner to obtain substantial control over the energy drift during the course of a simulation. This ability has been previously unreported in the literature, and we present numerical examples to illustrate that it can be achieved without sacrificing computational efficiency under currently obtainable timescales.
URI: http://hdl.handle.net/1807/25559
Appears in Collections:Master
Department of Computer Science - Master theses

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