Abstract
This paper describes and discusses the implementation, in a high-throughput computing setting, of a chemoinformatics tool oriented to quantum mechanics scattering calculations.
The developed workflow tackles some technical problems, typical of some legacy applications, that cannot be solved with a static workflow specification and are therefore unsuitable for running on the most common workflow engines.
The tool has been validated by re-running published calculations carried out using those same applications and procedures, and the outcomes have been discussed and compared with previous attempts at porting the same applications on computational grids.
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Costantini, A., Murri, R., Maffioletti, S., Laganà, A. (2012). A Grid Execution Model for Computational Chemistry Applications Using the GC3Pie Framework and the AppPot VM Environment. In: Murgante, B., et al. Computational Science and Its Applications – ICCSA 2012. ICCSA 2012. Lecture Notes in Computer Science, vol 7333. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-31125-3_31
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DOI: https://doi.org/10.1007/978-3-642-31125-3_31
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