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.
CITATION STYLE
Vincent, J. J., Dixon, S. L., & Merz, K. M. (1998). Parallel implementation of a divide and conquer semiempirical algorithm. Theoretical Chemistry Accounts, 99(4), 220–223. https://doi.org/10.1007/s002140050329
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