UNICORE – An Uniform Platform for Chemistry on the Grid

Article type: Research Article

Authors: Pytliński, Jaroslaw^{a; 1} | Skorwider, Łukasz^{a; 2} | Huber, Valentina^{b; 3} | Wroński, Michał^{c; 4} | Bała, Piotr^{c; 5; 6}

Affiliations: [a] ICM Warsaw University, Pawińskiego 5a, 02-106 Warsaw, Poland | [b] Research Center Jülich, D-52425 Jülich, Germany | [c] Faculty of Mathematics and Computer Science, N. Copernicus University, Chopina 12/18, 87-100 Toruń, Poland

Correspondence: [6] Corresponding author

Note: [1] [email protected].

Note: [2] [email protected].

Note: [3] [email protected].

Note: [4] [email protected].

Note: [5] [email protected].

Abstract: In this paper we describe developed grid tools for qunatum chemical and biomolecular applications. We have used Unicore infrastructure as framework for development dedicated user interface to the Gaussian98, Amber 6.0, Car-Parrinello Molecular Dynamics Code as well as interface to Protein Data Bank. 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.

Keywords: Grid computing, quantum chemistry, molecular dynamics, Car-Parrinello molecular dynamics

DOI: 10.3233/JCM-2002-23-410

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 2, no. 3-4, pp. 369-375, 2002