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Advanced normal mode analysis for multi-scale modeling

An Ghysels UGent, Benjamin T Miller, Michel Waroquier UGent and Bernard R Brooks (2011) ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 241.
abstract
Normal mode analysis is a straight-forward technique to gain insight into the principal motions of molecular systems. Diagonalizing the mass-weighted second derivative matrix (Hessian) results in eigenfrequencies and eigenmodes which indicate the time scale and spatial shape of the vibrations. For large systems, it is often necessary to use Hessians of reduced size in order to limit the required computational resources as well as the amount of information. Methods such as coarse-grained multi-scale models, the Mobile Block Hessian approach, the Vibrational Subsystem Analysis, or the Partial Hessian Vibrational Analysis, focus on specific parts of the spectrum: localized and/or global modes with varying degrees of coupling with the environment. In this presentation, the link between the different approaches will be studied with size-independent metrics and overlap techniques.
Please use this url to cite or link to this publication:
author
organization
year
type
conference
publication status
published
subject
in
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
Abstr. Pap. Am. Chem. Soc.
volume
241
article_number
abstract 309-COMP
conference name
241st ACS National Meeting & Exposition : Chemistry of Natural Resources
conference location
Anaheim, CA, USA
conference start
2011-03-27
conference end
2011-03-31
Web of Science type
Meeting Abstract
Web of Science id
000291982804065
ISSN
0065-7727
language
English
UGent publication?
yes
classification
C3
copyright statement
I have transferred the copyright for this publication to the publisher
id
1193537
handle
http://hdl.handle.net/1854/LU-1193537
date created
2011-03-22 09:48:10
date last changed
2011-07-15 13:45:27
@inproceedings{1193537,
  abstract     = {Normal mode analysis is a straight-forward technique to gain insight into the principal motions of molecular systems. Diagonalizing the mass-weighted second derivative matrix (Hessian) results in eigenfrequencies and eigenmodes which indicate the time scale and spatial shape of the vibrations. For large systems, it is often necessary to use Hessians of reduced size in order to limit the required computational resources as well as the amount of information. Methods such as coarse-grained multi-scale models, the Mobile Block Hessian approach, the Vibrational Subsystem Analysis, or the Partial Hessian Vibrational Analysis, focus on specific parts of the spectrum: localized and/or global modes with varying degrees of coupling with the environment. In this presentation, the link between the different approaches will be studied with size-independent metrics and overlap techniques.},
  articleno    = {abstract 309-COMP},
  author       = {Ghysels, An and Miller, Benjamin T and Waroquier, Michel and Brooks, Bernard R},
  booktitle    = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
  issn         = {0065-7727},
  language     = {eng},
  location     = {Anaheim, CA, USA},
  title        = {Advanced normal mode analysis for multi-scale modeling},
  volume       = {241},
  year         = {2011},
}

Chicago
Ghysels, An, Benjamin T Miller, Michel Waroquier, and Bernard R Brooks. 2011. “Advanced Normal Mode Analysis for Multi-scale Modeling.” In Abstracts of Papers of the American Chemical Society. Vol. 241.
APA
Ghysels, A., Miller, B. T., Waroquier, M., & Brooks, B. R. (2011). Advanced normal mode analysis for multi-scale modeling. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY (Vol. 241). Presented at the 241st ACS National Meeting & Exposition : Chemistry of Natural Resources.
Vancouver
1.
Ghysels A, Miller BT, Waroquier M, Brooks BR. Advanced normal mode analysis for multi-scale modeling. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 2011.
MLA
Ghysels, An, Benjamin T Miller, Michel Waroquier, et al. “Advanced Normal Mode Analysis for Multi-scale Modeling.” Abstracts of Papers of the American Chemical Society. Vol. 241. 2011. Print.