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Parallel implementation of a divide and conquer semiempirical algorithm

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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.

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Authors and Affiliations

  1. Department of Chemistry, The Pennsylvania State University, University Park, PA 16802, USA, , , , , , US

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

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  1. James J. Vincent
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  2. Steven L. Dixon
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  3. Kenneth M. Merz Jr.
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Received: 5 December 1997 / Accepted: 13 February 1998 / Published online: 17 June 1998

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Vincent, J., Dixon, S. & Merz Jr., K. Parallel implementation of a divide and conquer semiempirical algorithm. Theor Chem Acc 99, 220–223 (1998). https://doi.org/10.1007/s002140050329

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  • DOI: https://doi.org/10.1007/s002140050329

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