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Parallel implementation of a divide and conquer semiempirical algorithm (1998)

Vincent, James J. ; Dixon, Steven L. ; Merz Jr., Kenneth M.

Springer

Theoretical chemistry accounts 99 (1998), S. 220-223

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ISSN: 1432-2234

Keywords: Keywords: Parallel divide and conquer ; Parallel SCF

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract. We have implemented a parallel version of the semiempirical divide and conquer program DivCon previously developed in our laboratory. By utilizing a parallel machine we are able to leverage the linear scaling of the divide and conquer algorithm itself to perform semiempirical calculations on large bio-molecules. The utility of the implementation is demonstrated with a partial geometry optimization of hen egg white lysozyme in the gas phase.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/s002140050329

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