Monday, November 8, 2010

GCC6 Day One (07.11)

Arrived 14:00 in Goslar

What's new in Knime presentation:
Mainly usability improvements, like conditional paths through workflows and annotations. This is really getting somewhere. Release planned for December 6th 2010

My presentation:
I was not boohed from the stage

MOSGrid presentation:
It's a molecular simulation grid driven by a consortium of academia and industry, lead by the University of Cologne

The planned usage is, that you can specify a task through a web interface in MSML (molecular simulation markup laguage), which describes a task for the grid, then the MSML is translated into input specific to a program (e.g. Gaussian).
The program is then run on the grid and the program specific output is translated again into MSML and returned to the user.


  • Gaussian
  • Turbomole

are supported.

Tasks can be chained into workflows. Lots of expertise and manpower, and if buerocracy doesn't step in the way, this could work and is worth a look. Unfortunately, the licensing of the used programs in a grid seems to be an unsolved legal problem.

Demonstration of MOSGrid:
A basic web interface (to Gaussian I guess) was shown and how to run quantum calculations on the grid from there. The interface is designed for humans. Currently there are no plans to offer this as a service to machines. Licensinsg issues of using commercial software in a grid must be ironed out to make it widely available, but beta testing will start in December to a limited number of users.

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