21-25 September 2009
Hotel Barcelo Sants
Europe/Zurich timezone

Computational Chemistry -- Cluster status and evolution

Not scheduled
Hotel Barcelo Sants

Hotel Barcelo Sants

Session End Users (Applications)


Mariusz Sterzel (ACC "Cyfronet" AGH)

Project(s) or EGEE activity presenting the demo or poster (project or activity names only)

NA4 -- Computational Chemistry Cluster

Special requirements other than the set up mentioned in the CfA text.


Please indicate your preferred day to give a demo.

1-2 hours (session)

Session Description (include details of proposed agenda, potential speakers and expected outcomes)

The session will give a unique opportunity for those planning to apply EGEE Grid in their research conduction to learn how effectively use Cluster resources. For this the session programme will highlight high-level tools easing grid access and planning of numerical experiments in chemistry. In parallel, future evolution of the Cluster will be ascribed together with current status of CMST SSC Session will conclude with discussion concerning future plans and transition of the Cluster into the SSC.


Chemical community is very rapidly adopting EGEE Grid as a computational platform for numerical experiments becoming third resource consumer. Numerous applications of computational chemistry methods cover wide area ranging from quantum dynamics simulations for small molecules through ab initio computations up to molecular dynamics modelling of large molecular systems of biological and industrial importance helping to design new materials and study their properties. Despite this success the community utilizes only about 8 percent of EGEE Grid. Therefore Chemistry and Material Science and Technology (CMST) Specialized Support Centre (SSC) – a successor of Computational Chemistry Cluster, will invest into complementing software, computational tools and advanced services as a highly rewarding task in promoting grid computing among chemical and material science and technology community.


Chemical community members

Primary author

Mariusz Sterzel (ACC "Cyfronet" AGH)

Presentation Materials

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