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.
| Identifer | oai:union.ndltd.org:TORONTO/oai:tspace.library.utoronto.ca:1807/25559 |
| Date | 31 December 2010 |
| Creators | Easley, Kante |
| Contributors | Enright, Wayne |
| Source Sets | University of Toronto |
| Language | en_ca |
| Detected Language | English |
| Type | Thesis |
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