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Published in:
2006 | OriginalPaper | Chapter
Computing Molecular Energy Surfaces on a Grid
Authors : Loriano Storchi, Francesco Tarantelli, Antonio Laganà
Published in: Computational Science and Its Applications - ICCSA 2006
Publisher: Springer Berlin Heidelberg
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SUPSIM is a web application, based on the Java Servlet technologies, to compute ab-initio potential energy surfaces of molecular systems for subsequent dynamical properties calculation. We describe the architecture of SUPSIM, its current implementation, and its possible future developments to tackle chemical systems of increasing complexity.