Esta es la antigua web del Centro de Supercomputación de Galicia.

Nuestro nuevo web está disponible desde el 18 de Julio de 2011 en
https://www.cesga.es

Por favor, actualice sus enlaces y marcadores.


Esta web solo se mantiene con el fin de servir como histórico de noticias, cursos, ofertas de empleo publicadas, etc.. y/o documentación.

CESGA-Centro de Supercomputación de Galicia
Galego :: Español :: English
Centro de Supercomputacion de Galicia
Home » Downloads
Highlights

Users Online
316 guests online
Total since 21-12-05: 74810379 visitors
ISO 9001:2008

MGMT EXCELLENCE

Accessibility

Quantum Chemistry common data format Q5COST and OpenBabel: A first answer to interoperability in Quantum Chemistry.
Filename: DOC_APL_TechnicalReportCESGA-Q5COST-Openbabel-2007_V0.pdf
Filesize: 582.22 KB
Description:

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.


Created On:: 20.06.2008 14:34
Last updated on: 20.06.2008 14:47
Homepage
Master HPC

CESGA SUPPORTS

PRACE Award 2009

Itanium Alliance Award

Acceso usuarios
Username

Password

Remember me
Forgotten your password?
Projects

Gelato´s Member

Acreditación EUGridPMA

Last updates
Dominio galego

MONTHLY VIRUS ALERT

infoarrobacesga.es :: Telf.: +34 981 569810 - Fax: 981 594616 :: Avda. de Vigo s/n 15705, Santiago de Compostela.
CESGA