Computational Chemistry

The aim of Computational Chemistry Cluster is to promote grid technologies among chemical community and provide support for their members. Our activity started with the second phase of EGEE project and to its end we have provided a set of most popular computational chemistry software packages. These include both freely available codes like GAMESS, DALTON, DL_POLY or COLUMBUS as well as commercial ones including Gausian, Turbomole and Wien2k. During the Third phase of EGEE project our work focus mainly on high level tools easing access and utilization of whole EGEE Grid infrastructure.

Partners

• ACC Cyfronet AGH
• University of Perugia
• CESNET
• University of Innsbruck
• Royal Institute of Technology, Stockholm

Events

• Second EGEE Computational Chemistry Workshop will be be held in Bologna at the Facoltà di Chimica Industrale of the local University, Viale Risorgimento 4, Italy, from December 17th to 18th, 2008. The Workshop is part of COST meeting (December 18th to 19th 2008) aimed at discussing the possibility of transferring semantic representations of the quantum chemical information from electronic structure calculations to the domain of nuclei dynamics. More information can be found at conference web page.
• EGEE'08 -- Computational Chemistry Community Meeting

Contact

Activity leader: Mariusz Sterzel m.sterzel/^at^\cyfronet.pl

Resources

• Gaussian VO
• CompChem VO
• VOCE VO

Mailing Lists

Internal: project-eu-egee-na4-cc@cern.ch

-- CharlesLoomis - 22 Jul 2008