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Theoretical Chemistry Accounts

, Volume 99, Issue 4, pp 220–223 | Cite as

Parallel implementation of a divide and conquer semiempirical algorithm

  • James J. Vincent
  • Steven L. Dixon
  • Kenneth M. Merz Jr.
Regular article

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.

Keywords: Parallel divide and conquer Parallel SCF 

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Copyright information

© Springer-Verlag Berlin Heidelberg 1998

Authors and Affiliations

  • James J. Vincent
    • 1
  • Steven L. Dixon
    • 1
  • Kenneth M. Merz Jr.
    • 1
  1. 1.Department of Chemistry, The Pennsylvania State University, University Park, PA 16802, USAUS

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