|
Conectados |
|
329 visitantes |
|
Total dende 21-12-05: 75340910 visitas
|
|
EXCELENCIA XESTIÓN |
|
|
|
Accesibilidade |
|
|
|
 |
| Quantum Chemistry common data format Q5COST and OpenBabel: A first answer to interoperability in Quantum Chemistry. |
|
| Nome: DOC_APL_TechnicalReportCESGA-Q5COST-Openbabel-2007_V0.pdf |
| Tamaño: 582.22 KB |
| Descrición: Abtract: The Q5COST format has been designed and implemented with the aim of develop a Common Data Format for promoting code interoperability in Quantum Chemistry. Open Babel is a chemical toolbox designed to speak the many languages of chemical data. This document try to be a step by step guide about the use of the Q5COST binary format (based on HDF5, a unique technology suite that makes possible the management of extremely large and complex data collections) and how to integrate it on OpenBabel.
Keywords: Quantum Chemistry, Q5COST, OpenBabel,HDF5.
|
| Publicado: 20.06.2008 14:34 |
| Actualizado: 20.06.2008 14:47 |
| |
|
|
|
|
Master HPC |
|
|
|
CESGA APOIA |
|
|
|
PRACE Award 2009 |
|
|
|
Itanium Alliance Award |
|
|
|
Membro de Gelato |
|
|
|
Acreditación EUGridPMA |
|
|
|
Dominio galego |
|
|
|
ALERTA VIRUS MENSUAL |
|
|
|
cesga.es
:: Telf.: +34 981 569810 - Fax: 981 594616 ::
Avda. de Vigo s/n 15705, Santiago de Compostela.