Moyens de calcul

Les calculs de chimie quantique sur les paires d’ions en phase gazeuse ont été réalisés avec le logiciel Turbomole 7.1 implémenté sur quatre serveurs de calcul locaux propres à l’équipe ; deux des serveurs sont composés de 12 processeurs chacun avec une mémoire de 4 Gb/processeur, les deux derniers possèdent 8 processeurs avec la même taille de mémoire par processeur.

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Les études sur les systèmes modèles en solution ont été menées dans le cadre d’allocations d’heures sur les supercalculateurs nationaux au travers d’un projet TGIR GENCI (Grand Equipement National de Calcul Intensif). Trois supercalculateurs du TGCC/CCRT ont été utilisés pour réaliser les calculs : Curie, Airain et Cobalt [54]. Pour chacun des supercalculateurs, le logiciel Turbomole 7.1 a été installé et optimisé afin de mener les optimisations de géométrie et le calcul des fréquences de vibration.

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45. Drayss, M.K., D. Blunk, J. Oomens, B. Gao, T. Wyttenbach, M.T. Bowers, and M. Schafer, Systematic Study of the Structures of Potassiated Tertiary Amino Acids: Salt Bridge Structures Dominate. Journal of Physical Chemistry A, 2009. 113(34): p. 9543-9550.

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54. Curie and Cobalt supercomputers, owned by GENCI and operated into the TGCC by CEA,