Parallel implementation of a divide and conquer semiempirical algorithm
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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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