Ewald summation technique for interaction site models of polar fluids

Details Ewald summation technique for interaction site models of polar fluids Ewald summation technique for interaction site models of polar fluids

1999-01-19

arxiv.org/abs/physics/9901031v1

Comput. Phys. Commun. vol. 107 No 1/3 (1997) 113-122

Physics

Computational Physics

14 pages, 3 figures

Scientific paper

10.1016/S0010-4655(97)00109-4

A computer adapted fluctuation formula for the calculation of the wavevector- and frequency-dependent dielectric permittivity for interaction site models of polar fluids within the Ewald summation technique is proposed and applied to molecular dynamics simulations of the TIP4P water. The formula is analyzed and optimal parameters of the Ewald method are identified. A comparison of the obtained results with those evaluated within the reaction field approach is made.

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