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Isotropic periodic sum of electrostatic interactions for polar systems

J. Chem. Phys. 131, 024107 (2009); doi:10.1063/1.3160730

Published 8 July 2009

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Xiongwu Wu and Bernard R. Brooks
Laboratory of Computational Biology, NHLBI, NIH, Bethesda, Maryland 20892, USA
Isotropic periodic sum (IPS) is a method to calculate long-range interactions based on homogeneity of simulation systems. Long-range interactions are represented by interactions with isotropic periodic images of a defined local region and can be reduced to short ranged IPS potentials. The original electrostatic three-dimensional (3D)-IPS potential was derived based on a nonpolar homogeneous approximation and its application is limited to nonpolar or weak polar systems. This work derived a polar electrostatic 3D-IPS potential based on polar interactions. For the convenience of application, polynomial functions with rationalized coefficients are proposed for electrostatic and Lennard-Jones 3D-IPS potentials. Model systems of various polarities and several commonly used solvent systems are simulated to evaluate the 3D-IPS potentials. It is demonstrated that for polar systems the polar electrostatic 3D-IPS potential has much improved accuracy as compared to the nonpolar 3D-IPS potential. For homogeneous systems, the polar electrostatic 3D-IPS potential with a local region radius or cutoff distance of as small as 10 Å can satisfactorily reproduce energetic, structural, and dynamic properties from the particle-meshed-Ewald method. For both homogeneous and heterogeneous systems, the 3D-IPS/discrete fast Fourier transform method using either the nonpolar or the polar electrostatic 3D-IPS potentials results in very similar simulation results. ©2009 American Institute of Physics
History: Received 28 April 2009; accepted 9 June 2009; published 8 July 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/024107/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.20.Ja
    Computer simulation of liquid structure
  • 02.10.De
    Algebraic structures and number theory
  • YEAR: 2009

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