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Journal of Chemical Physics / Volume 107 / Issue 3

J. Chem. Phys. 107, 879 (1997); http://dx.doi.org/10.1063/1.474386 (15 pages)

Fast, accurate semiempirical molecular orbital calculations for macromolecules

Steven L. Dixon and Kenneth M. Merz

Department of Chemistry, 152 Davey Laboratory, The Pennsylvania State University, University Park, Pennsylvania 16802

(Received 28 January 1997; accepted 9 April 1997)

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. © 1997 American Institute of Physics.

© 1997 American Institute of Physics

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KEYWORDS and PACS

Keywords

orbital calculations, macromolecules, SCF calculations, proteins, molecular biophysics

PACS

  • 36.20.-r

    Macromolecules and polymer molecules

  • 31.15.xr

    Self-consistent-field methods

  • 87.15.-v

    Biomolecules: structure and physical properties

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.474386

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    S. L. Dixon and K. M. Merz, Jr., J. Chem. Phys. 104, 6643 (1996JCPSA6000104000017006643000001).

    W. Yang and T.-S. Lee, J. Chem. Phys. 103, 5674 (1995JCPSA6000103000013005674000001).

    T.-S. Lee, D. M. York, and W. Yang, J. Chem. Phys. 105, 2744 (1996JCPSA6000105000007002744000001).

    W. Yang, Phys. Rev. Lett. 66, 1438 (1991).

    M. S. Daw, Phys. Rev. B 47, 10 895 (1993).

    A. Gibson, R. Haydock, and J. P. LaFemina, Phys. Rev. B 47, 9229 (1993).

    X.-P. Li, R. W. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10 891 (1993).

    P. Ordejón and D. A. Drabold, Phys. Rev. B 48, 14 646 (1993).

    C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951).

    R. N. Camp and H. F. King, J. Chem. Phys. 75, 268 (1981JCPSA6000075000001000268000001).


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