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Matches in SemOpenAlex for { <https://semopenalex.org/work/W1993179904> ?p ?o ?g. }

• W1993179904 abstract "Here, we introduce a simple self-adaptive computational method to enhance the sampling in energy, configuration, and trajectory spaces. The method makes use of two strategies. It first uses a non-Boltzmann distribution method to enhance the sampling in the phase space, in particular, in the configuration space. The application of this method leads to a broad energy distribution in a large energy range and a quickly converged sampling of molecular configurations. In the second stage of simulations, the configuration space of the system is divided into a number of small regions according to preselected collective coordinates. An enhanced sampling of reactive transition paths is then performed in a self-adaptive fashion to accelerate kinetics calculations." @default.
• W1993179904 created "2016-06-24" @default.
• W1993179904 creator A5051732177 @default.
• W1993179904 date "2008-04-07" @default.
• W1993179904 modified "2023-10-16" @default.
• W1993179904 title "Self-adaptive enhanced sampling in the energy and trajectory spaces: Accelerated thermodynamics and kinetic calculations" @default.
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• W1993179904 doi "https://doi.org/10.1063/1.2901037" @default.
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• W1993179904 hasPublicationYear "2008" @default.
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