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Accueil > Productions scientifiques > Séminaires à PHENIX > 2010 > Séminaire 21.10.2010 - 11h00

Séminaire 21.10.2010 - 11h00

par Mathieu Salanne - 13 octobre 2010

Toon Verstraelen (Ghent University) présentera un séminaire le 21 Octobre 2010 à 11h00 dans la bibliothèque du PECSA (7eme étage, batiment F, porte 754) intitulé :

Charge Equilibration in Polarizable Force Fields


A benchmark study of the Split Charge Equilibration (SQE) [1] and the Electronegativity Equalization Method (EEM) [2] for a broad class of organic molecules [3] shows that the SQE is capable of describing both the linear response properties and the equilibrium charge distribution of molecular systems with a single set of parameters. One can consider the SQE model as a basic transferable polarizable force-field in terms of atomic monopoles that captures the major contributions to the molecular polarizability. A fine-tuning with atomic inducible dipoles is conceptually straightforward and appealing. However, even without the inclusion of inducible dipoles, there are some unresolved issues : the proper treatment of charged molecules and zwitter ions [4] and the development of a robust parameter calibration protocol remain problematic. [5] The presentation reviews the SQE model and discusses current challenges and prospects of SQE-based polarizable force-field models.

[1] Nistor, R. A. ; Polihronov, J. G. ; Müser, M. H. ; Mosey, N. J. J. Chem. Phys. 2006, 125, 094108

[2] Mortier, W. ; Ghosh, S. ; Shankar, S. J. Am. Chem. Soc. 1986, 108, 4315

[3] Verstraelen, T. ; Van Speybroeck, V. ; Waroquier, M. J. Chem. Phys. 2009, 131, 044127

[4] paper in preparation

[5] paper submitted to J. Chem. Phys.