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
- Country of Publication:
- United States
- Language:
- English
Self-guided Langevin dynamics simulation method
|
journal | November 2003 |
Similar Records
Tutorial: Langevin Dynamics methods for aerosol particle trajectory simulations and collision rate constant modeling
Nonlinear intrinsic variables and state reconstruction in multiscale simulations
Filters for Improvement of Multiscale Data from Atomistic Simulations
Journal Article
·
Sat Feb 06 23:00:00 EST 2021
· Journal of Aerosol Science
·
OSTI ID:1783173
Nonlinear intrinsic variables and state reconstruction in multiscale simulations
Journal Article
·
Wed Nov 13 23:00:00 EST 2013
· Journal of Chemical Physics
·
OSTI ID:22251461
Filters for Improvement of Multiscale Data from Atomistic Simulations
Journal Article
·
Wed Jan 04 23:00:00 EST 2017
· Multiscale Modeling & Simulation
·
OSTI ID:1368025