Abstract
Software package for supercomputer MBC 1000 modeling chain-type isomer-isomeric structural phototransitions has been described. A specific character of algorithmization and program design for supercomputer was examined. More flexible programming was demonstrated to be necessary for resolving the set tasks in comparison with PC. New software complex provides an opportunity for modeling multi-step transformations virtually not limiting the total dimension of a problem. Computation examples for isomerisomeric transformation of heptadienylbenzene are presented.
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Original Russian Text Copyright © 2005 by L. A. Gribov, V. A. Dement’ev, M. V. Zavalii, and V. I. Baranov
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Translated from Zhurnal Strukturnoi Khimii, Vol. 46, No. 2, pp. 303–310, March–April, 2005.
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Gribov, L.A., Dement’ev, V.A., Zavalii, M.V. et al. Computer modeling of complex molecule isomerization using supercomputer of MBC 1000 type. J Struct Chem 46, 295–302 (2005). https://doi.org/10.1007/s10947-006-0043-z
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DOI: https://doi.org/10.1007/s10947-006-0043-z