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Molecular dynamics simulations of water with Ewald summation for the long range electrostatic interactions

โœ Scribed by Mahfoud Belhadj; Howard E. Alper; Ronald M. Levy

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
713 KB
Volume
179
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The use of a partial charge version of the Ewald sum method to treat long range electrostatic interactions in molecular dynamics simulations of water has been investigated. The orientational structure and energetic properties of the liquid have been studied for several choices of Ewald sum parameters. The results, including the dielectric constant c,,, the radial-dependent Kirkwood factor G,(r), the orientational projection Hd( I), and the average dipole interaction energy, are compared with those from molecular dynamics simulations of water using the reaction field method. While the orientational structure of the liquid obtained from simulations which treat long range interactions by Ewald summation is different from corresponding results obtained from simulations with a reaction field, consistent values are calculated for the dielectric constant. The sensitivity ofthe results to variations in the convergence parameter (Y, the real-space cutoff 4, and the number of vectors used in the reciprocal space sum was also analyzed.

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