Deductive multiscale simulation using order parameters
Patent
·
OSTI ID:1357499
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.
- Research Organization:
- Indiana University Research and Technology Corporation, Indianapolis, IN (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- FG02-05ER25676
- Assignee:
- Indiana University Research and Technology Corporation
- Patent Number(s):
- 9,652,596
- Application Number:
- 13/976,536
- OSTI ID:
- 1357499
- Resource Relation:
- Patent File Date: 2012 Jan 07
- Country of Publication:
- United States
- Language:
- English
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