Parallel implementation of a divide and conquer semiempirical algorithm

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• 作者：James J. Vincent ; Steven L. Dixon and Kenneth M. Merz Jr.
• 关键词：Keywords ; Parallel divide and conquer ; Parallel SCF
• 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
• 出版年：1998
• 出版时间：July 1998
• 年：1998
• 卷：99
• 期：4
• 页码：220-223
• 全文大小：185 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Theoretical and Computational Chemistry
  Inorganic Chemistry
  Organic Chemistry
  Physical Chemistry
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1432-2234

文摘

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.