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The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field

J. Chem. Phys. 128, 234108 (2008); doi:10.1063/1.2936122

Published 20 June 2008

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Wangshen Xie, Lingchun Song, Donald G. Truhlar, and Jiali Gao
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA
A previous article proposed an electronic structure-based polarizable potential, called the explicit polarization (X-POL) potential, to treat many-body polarization and charge delocalization effects in polypeptides. Here, we present a variational version of the X-POL potential, in which the wave function of the entire molecular system is variationally optimized to yield the minimum total electronic energy. This allows the calculation of analytic gradients, a necessity for efficient molecular dynamics simulations. In this paper, the detailed derivations of the Fock matrix and analytic force are presented and discussed. The calculations involve a double self-consistent-field procedure in which the wave function of each fragment is self-consistently optimized in the presence of other fragments, and in addition the polarization of the entire system is self-consistently optimized. The variational X-POL potential has been implemented in the Chemistry at Harvard Molecular Mechanics (CHARMM) package and tested successfully for small model compounds. ©2008 American Institute of Physics
History: Received 6 March 2008; accepted 1 May 2008; published 20 June 2008
Permalink: http://link.aip.org/link/?JCPSA6/128/234108/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.20.Kd
    Electronic structure and spectra of macromolecules
  • 71.15.Pd
    Molecular dynamics calculations and other numerical simulations (condensed matter electronic structure)
  • 36.20.Ey
    Macromolecular conformation (statistics and dynamics)
  • YEAR: 2008

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