Energy-based Error Control Strategies Suitable for Long MD Simulations
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 characterist...
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| Language: | en_ca |
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2010
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| Online Access: | http://hdl.handle.net/1807/25559 |