Consistent Charge Equilibration Method Combined with Universal Force Field: Application to Amino Acid Molecules

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  • Ogawa Tetsuji
    Department of Knowledge-based Information Engineering, Toyohashi University of Technology
  • Kitao Osamu
    Photoreaction Control Research Center, National Institute of Advanced Industrial Science and Technology
  • Kurita Noriyuki
    Department of Knowledge-based Information Engineering, Toyohashi University of Technology
  • Sekino Hideo
    Department of Knowledge-based Information Engineering, Toyohashi University of Technology
  • Tanaka Shigenori
    Corporate R&D Center, Toshiba Corporation

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Other Title
  • 無矛盾にUniversal Force Fieldと組み合わせた電荷平衡法：アミノ酸分子への適用

Abstract

In the previous paper (O. Kitao and T. Ogawa, Mol. Phys., 101, 3-17 (2003).), we have proposed the consistent charge equilibration (CQEq) method. The CQEq energy term was combined with the universal force field (UFF) to develop the CQEq with UFF (CUFF). In this article, to confirm the accuracy of the CUFF, geometry optimizations by the CUFF were performed for a series of amino acid molecules. The CUFF can well reproduce the HF/6-31G ** geometries aside from some flexible dihedral angles. The partial charges obtained by the CQEq deviate somewhat from those by the restrained electrostatic potential fit; this result suggested us a way to improve the CQEq and the CUFF.

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