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|Title: ||Energy-based Error Control Strategies Suitable for Long MD Simulations|
|Authors: ||Easley, Kante|
|Advisor: ||Enright, Wayne|
|Department: ||Computer Science|
|Keywords: ||Molecular Dynamics|
|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.|
|Appears in Collections:||Master|
Department of Computer Science - Master theses
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