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The significance of parameters in charge equilibration models

Toon Verstraelen UGent, Patrick Bultinck UGent, Veronique Van Speybroeck UGent, PW Ayers, Dimitri Van Neck UGent and Michel Waroquier UGent (2011) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 7(6). p.1750-1764
abstract
Charge equilibration models such as the electronegativity equalization method (EEM) and the split charge equilibration (SQE) are extensively used in the literature for the efficient computation of accurate atomic charges in molecules. However, there is no consensus on a generic set of optimal parameters, even when one only considers parameters calibrated against atomic charges in organic molecules. In this work, the origin of the disagreement in the parameters is investigated by comparing and analyzing six sets of parameters based on two sets of molecules and three calibration procedures. The resulting statistical analysis clearly indicates that the conventional least-squares cost function based solely on atomic charges is in general ill-conditioned and not capable of fixing all parameters in a charge-equilibration model. Methodological guidelines are formulated to improve the stability of the parameters. Although in this case a simple interpretation of individual parameters is not possible, charge equilibration models remain of great practical use for the computation of atomic charges.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
ATOMIC CHARGES, FORCE-FIELD, ELECTRONEGATIVITY EQUALIZATION METHOD, MOLECULAR-DYNAMICS, HARDNESS MATRIX, FUKUI FUNCTIONS, SIMULATIONS, MACROMOLECULES, VALIDATION, SOLVATION
journal title
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
J. Chem. Theory Comput.
volume
7
issue
6
pages
1750 - 1764
Web of Science type
Article
Web of Science id
000291500400016
JCR category
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
JCR impact factor
5.215 (2011)
JCR rank
2/32 (2011)
JCR quartile
1 (2011)
ISSN
1549-9618
DOI
10.1021/ct200006e
project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
1339213
handle
http://hdl.handle.net/1854/LU-1339213
date created
2011-06-24 09:06:43
date last changed
2013-09-17 10:48:45
@article{1339213,
  abstract     = {Charge equilibration models such as the electronegativity equalization method (EEM) and the split charge equilibration (SQE) are extensively used in the literature for the efficient computation of accurate atomic charges in molecules. However, there is no consensus on a generic set of optimal parameters, even when one only considers parameters calibrated against atomic charges in organic molecules. In this work, the origin of the disagreement in the parameters is investigated by comparing and analyzing six sets of parameters based on two sets of molecules and three calibration procedures. The resulting statistical analysis clearly indicates that the conventional least-squares cost function based solely on atomic charges is in general ill-conditioned and not capable of fixing all parameters in a charge-equilibration model. Methodological guidelines are formulated to improve the stability of the parameters. Although in this case a simple interpretation of individual parameters is not possible, charge equilibration models remain of great practical use for the computation of atomic charges.},
  author       = {Verstraelen, Toon and Bultinck, Patrick and Van Speybroeck, Veronique and Ayers, PW and Van Neck, Dimitri and Waroquier, Michel},
  issn         = {1549-9618},
  journal      = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  keyword      = {ATOMIC CHARGES,FORCE-FIELD,ELECTRONEGATIVITY EQUALIZATION METHOD,MOLECULAR-DYNAMICS,HARDNESS MATRIX,FUKUI FUNCTIONS,SIMULATIONS,MACROMOLECULES,VALIDATION,SOLVATION},
  language     = {eng},
  number       = {6},
  pages        = {1750--1764},
  title        = {The significance of parameters in charge equilibration models},
  url          = {http://dx.doi.org/10.1021/ct200006e},
  volume       = {7},
  year         = {2011},
}

Chicago
Verstraelen, Toon, Patrick Bultinck, Veronique Van Speybroeck, PW Ayers, Dimitri Van Neck, and Michel Waroquier. 2011. “The Significance of Parameters in Charge Equilibration Models.” Journal of Chemical Theory and Computation 7 (6): 1750–1764.
APA
Verstraelen, T., Bultinck, P., Van Speybroeck, V., Ayers, P., Van Neck, D., & Waroquier, M. (2011). The significance of parameters in charge equilibration models. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7(6), 1750–1764.
Vancouver
1.
Verstraelen T, Bultinck P, Van Speybroeck V, Ayers P, Van Neck D, Waroquier M. The significance of parameters in charge equilibration models. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2011;7(6):1750–64.
MLA
Verstraelen, Toon, Patrick Bultinck, Veronique Van Speybroeck, et al. “The Significance of Parameters in Charge Equilibration Models.” JOURNAL OF CHEMICAL THEORY AND COMPUTATION 7.6 (2011): 1750–1764. Print.