Definitions
from Wiktionary, Creative Commons Attribution/Share-Alike License.
- noun mathematics, computing, physics, chemistry An
algorithmic method ofsimulating rare, complex systems and for calculating thefree energy associated with them
Etymologies
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Examples
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The research took 5 million core hours of computer simulations using a tool called metadynamics, the team reported.
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The research took 5 million core hours of computer simulations using a tool called metadynamics, the team reported.
Rickey.org 2010
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Using a novel computer-based simulation method called metadynamics combined with accurate quantum mechanical calculations, they found that a molecular solid called CO2-II transfers to a layered polymeric structure at a pressure of 60 GPa (1 GPa is approximately 10000 atmospheres) and temperature at 600 Kelvin.
innovations-report 2009
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Here we employ a "Wang-Landau" metadynamics algorithm in hybrid quantum mechanical / molecular mechanical (QM / MM) simulations to investigate the mechanism of the hydrolase reaction.
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Min D, Liu Y, Carbone I, Yang W (2007) On the convergence improvement in the metadynamics simulations: a Wang-Landau recursion approach.
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Here we employ a "Wang-Landau" metadynamics algorithm in hybrid quantum mechanical / molecular mechanical (QM / MM) simulations to investigate the mechanism of the hydrolase reaction.
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The Wang-Landau recursion procedure adaptively updates the height of the basis Gaussian, which allows the metadynamics algorithm to be realized in a more robust and efficient fashion.
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The Wang-Landau recursion procedure adaptively updates the height of the basis Gaussian, which allows the metadynamics algorithm to be realized in a more robust and efficient fashion.
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Min D, Liu Y, Carbone I, Yang W (2007) On the convergence improvement in the metadynamics simulations: a Wang-Landau recursion approach.
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In contrast, essential network properties ” structure (connectivity) and dynamics, let alone metadynamics (Varela et al 1988) ” have been given little or no attention.
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