Data summarization model for user action log files
ICCSA'12 Proceedings of the 12th international conference on Computational Science and Its Applications - Volume Part III
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The access to large and distributed computing resources requires by the scientist a strong knowledge of a variety of interfaces and operating system environments. In the present paper we illustrate a prototypical implementation of a user interface based on visualization and Web Services implemented for the Computational Chemistry community to use molecular and matter sciences applications in a friendly and intuitive fashion. The application presented allows the final user to study, in a more intuitive and enriched way, the outcomes of the molecular simulation, fostering a better comprehension of properties and mechanisms of the investigated molecular systems. The particular application chosen for the present study is the quantum mechanical atom-diatom reactive scattering program called ABC that carries out accurate calculations of the quantum S matrix elements to evaluate reaction probabilities as well as state-to-state integral and differential cross sections. The presented application is designed to minimize the knowledge required to the scientist in order to be able to execute on a given computational environment the simulation and the study of the molecular properties of complex systems, focusing their attention merely on the computational chemistry aspects of this activity.