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Building portals for computational chemistry

Presentation Type: 

Rapid is a unique way of quickly designing and delivering portal interfaces to applications that require grid or high performance computing. We will demonstrate how this has been used as part of the ENGAGE initiative in the context of computational chemistry.

Our demo is blogged by an anonymous blogger at I've copied the comment below:

Demo stand: Building portals for computational chemistry (Rapid)

Some beautiful fractals were on display at demo stand 4, courtesy of Dr Jano van Hemert and Rapid.

Rapid is a new system from the National e-Science Centre at the University of Edinburgh that can quickly create a portal, or user interface, that links together high performance computing facilities. If you’re working in an area that needs grid computing infrastructure (for example computational chemistry), this means you can have a user-friendly interface developed in weeks rather than months.

The system creates a single configuration file (in XML) that contains the portal design and its definitions of the applications – and translates it into a portlet. All you see as a user is a nice friendly design – while the portlet takes care of the dirty work and sends the compute jobs off to several types of computational infrastructures.
Jano explained that there’s a difference in creating interfaces for students rather than researchers – you don’t want the workings to be abstracted too much when you’re designing for students, as the students have to work with a file, and know and understand what’s going on. However, Rapid enables you to focus their attention on the chemistry, and take away the burden of computer science (as the portal removes the need to explain complicated procedures, and things like FTP). For researchers, you add more shortcuts.
It’s hoped that eventually Rapid can be used to create systems that a student can use for self-directed learning, or eventually even a tool for assessment (as all responses are logged in a database).

There’s lots more information available at

Date and time: 
Tuesday, 24 March, 2009 - 14:00
JISC Conference 2009, Edinburgh, UK