Computational Science and Engineering On-line: an integrated web-based environment for multi-scale modelling of complex reaction systems

Abstract

We present a development of an integrated extendable web-based environment called Computational Science and Engineering On-line (CSEO) to include different fields of computational science. Our initial efforts are focusing on an integrated environment for multi-scale modelling of complex reacting systems from fundamental quantum chemistry with different entry points. CSEO provides an information management system that allows data flow from one application to another in a transparent manner. In addition, it provides a set of web-based graphic-user interfaces (GUIs) to different scientific applications. Current available GUIs are for quantum chemistry, thermodynamics and kinetics. Work is in progress to allow CSEO accessing resources from the computing grids using the Globus technology. CSEO can be accessed at http://cseo.net. It can also be hosted at different mirror sites.