NDLI: Isotropic periodic sum of electrostatic interactions for polar systems

Content Provider	PubMed Central
Author	Wu, Xiongwu Brooks, Bernard R.
Copyright Year	2009
Abstract	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.
Related Links	http://dx.doi.org/10.1063/1.3160730
Starting Page	24107
File Format	PDF
ISSN	00219606
e-ISSN	10897690
Journal	The Journal of Chemical Physics
Issue Number	2
Volume Number	131
Language	English
Publisher	American Institute of Physics
Publisher Date	2009-01-01
Access Restriction	Open
Rights Holder	American Institute of Physics
Subject Keyword	Physical and Theoretical Chemistry Physics and Astronomy(all) Research in Higher Education
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Medicine Physical and Theoretical Chemistry

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