FAST, ACCURATE SEMIEMPIRICAL MOLECULAR-ORBITAL CALCULATIONS FOR MACROMOLECULES

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 s emiempirical macromolecular schemes. D&C calculations are carried out using a basic 32 Mbyte memory workstation on a variety of peptide syst ems, including proteins containing up to 1960 atoms. Aspects of storag e and SCF convergence are addressed, and parallelization of the D&C al gorithm is discussed. (C) 1997 American Institute of Physics.