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GDASH : a grid‐enabled program for structure solution from powder diffraction data
Author(s) -
Griffin Thomas A. N.,
Shankland Kenneth,
Van De Streek Jacco,
Cole Jason
Publication year - 2009
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889809006840
Subject(s) - dash , grid , computer science , computational science , diffraction , simulated annealing , annealing (glass) , powder diffraction , parallel computing , algorithm , crystallography , materials science , operating system , chemistry , optics , physics , mathematics , geometry , composite material
The simulated annealing approach to structure solution from powder diffraction data, as implemented in the DASH program, is easily amenable to parallelization at the individual run level. Very large scale increases in speed of execution can therefore be achieved by distributing individual DASH runs over a network of computers. The GDASH program achieves this by packaging DASH in a form that enables it to run under the Univa UD Grid MP system, which harnesses networks of existing computing resources to perform calculations.