Publication: Fast, accurate semiempirical molecular orbital calculations for macromolecules

July 15, 1997

Abstract: A detailed review of the semiempirical divide-and-conquer (D&C) method is given, including a new approach to subsetting, which involves dual buffer regions. Comparisons are drawn between this method and other semiempirical macromolecular schemes. D&C calculations are carried out using a basic 32 Mbyte memory workstation on a variety of peptide systems, including proteins containing up to 1960 atoms. Aspects of storage and SCF convergence are addressed, and parallelization of the D&C algorithm is discussed.

Authors: Steven L. Dixon and Kenneth M. Merz, Jr.

Reference: J. Chem. Phys. 1997, 107(3), 879-893. (see link for full paper).