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Computational Chemistry

The aim of computational chemistry activity is to promote grid technologies among chemical community and provide support for their members. Our work started with the second phase of EGEE project and to its end we have ported a set of most popular computational chemistry software packages to the Grid. These include both freely available codes like GAMESS, DALTON, DL_POLY or COLUMBUS as well as commercial ones including Gausian, Turbomole and Wien2k.
The community currently consists over thirty partners across the Europe. Among them Cyfronet, University of Perugia, CESNET, University of Insbruck and Royal Institute of Technology from Stockholm form Cluster of Excellence. Our activity during third part of EGEE project includes several tasks with particular focus on development of high-level tools easing access and utilization of whole EGEE Grid infrastructure. The most important are:
-  Development of Grid Web Portal
-  Development of Grid port of ECCE (one of the problem solving environments frequently used by chemists)
-    Extension of existing functionality of the Charon GUI
-    Extension of existing software portfolio with particular focus on parallel version of chemical software packages


Mariusz Sterzel
ACC Cyfronet AGH – CC activity coordinator