Deductive multiscale simulation using order parameters

Ortoleva, Peter J.

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DOE OSTI · 1357499

Deductive multiscale simulation using order parameters

Ortoleva, Peter J.

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Abstract

Illustrative embodiments of systems and methods for the deductive multiscale simulation of macromolecules are disclosed. In one illustrative embodiment, a deductive multiscale simulation method may include (i) constructing a set of order parameters that model one or more structural characteristics of a macromolecule, (ii) simulating an ensemble of atomistic configurations for the macromolecule using instantaneous values of the set of order parameters, (iii) simulating thermal-average forces and diffusivities for the ensemble of atomistic configurations, and (iv) evolving the set of order parameters via Langevin dynamics using the thermal-average forces and diffusivities.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY 59 BASIC BIOLOGICAL SCIENCES

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Ortoleva, Peter J.. 2017-05-16. Deductive multiscale simulation using order parameters. https://www.osti.gov/biblio/1357499

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