Tomorrow Andrew Walkingshaw and I will be off to Rome for the COST D37 Working Group. From the site:
What is COST?
COST is one of the longest-running instruments supporting co-operation among scientists and researchers across Europe. COST now has 35 member countries and enables scientists to collaborate in a wide spectrum of activities in research and technology. […]
PMR: I’m always proud to be involved in European collaborations. When I was born Europe was tearing itself apart. Whatever we may think of the bureaucracy involved it’s worth it. Science and scientists have always been a major force in international collaboration, and the prevention of conflict.
The meeting itself (COST D37) is aimed at interoperability on chemical computation:
Realistic modelling in chemistry often requires the orchestration of a variety of application programs into complex workflows (multi-scale modelling, hybrid methods). The main objective of this working group (WG) is the implementation, evaluation and scientific validation of workflow environments for selected illustrator scenarios.
In the CCWF group, the focus is on the implementation and evaluation of quantum chemical (QC) workflows in distributed (Grid) environments. This is accomplished by:
- The implementation of workflow environments for QC by adapting standard Grid technologies.
- Fostering standard techniques (interfaces) for handling quantum chemical data in a flexible and extensible format to ensure application program interoperability and support of an efficient access to chemical information based on a Computational Chemistry ontology.
- The implementation of computational chemistry illustrator scenarios from areas of heterogeneous catalysis, QSAR/QSPR, and rational materials design to demonstrate the applicability of our approach.
PMR: So I’ll be talking about the World Wide Molecular Matrix (WWMM) and Andrew will talk on Golem – which will transduce the output of computational programs into ontologically supported components that can be fed into other programs without loss of information. I shall try to present as much as possible from the WWW, linking into CrystalEye and OpenNMR.