Uniform access to the distributed resources for the computational chemistry using UNICORE

Authors:
Jarosław Pytliński;Lukasz Skorwider Skorwider;Krzysztof Benedyczak;Michał Wroński;Piotr Bała;Valentina Huber
Affiliations:
ICM Warsaw University, Warsaw, Poland;ICM Warsaw University, Warsaw, Poland;Faculty of Mathematics and Computer Science, Nicolaus Copernicus University, Torun, Poland;Faculty of Mathematics and Computer Science, Nicolaus Copernicus University, Torun, Poland;Faculty of Mathematics and Computer Science, Nicolaus Copernicus University, Torun, Poland;Research Center Jülich, Jülich, Germany
Venue:
ICCS'03 Proceedings of the 2003 international conference on Computational science: PartII
Year:
2003

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Abstract

In this paper we describe deployment of qunatum chemical and biomolecular applications on the grid. We have used UNICORE infrastructure as framework for development dedicated user interface to the number of existing computational chemistry codes as well as molecular bilogy databases. The user interface is integrated with the UNICORE client based on plugin mechanism which provides general grid functionality such as single login, job submission and control mechanism.