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Advanced normal mode analysis for multi-scale modeling

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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.

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Citation

Please use this url to cite or link to this publication:

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.
@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},
}

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