Ewald summation technique for interaction site models of polar fluids
Computational Physics
2009-10-31 v1 Chemical Physics
Abstract
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.
Keywords
Cite
@article{arxiv.physics/9901031,
title = {Ewald summation technique for interaction site models of polar fluids},
author = {Igor P. Omelyan},
journal= {arXiv preprint arXiv:physics/9901031},
year = {2009}
}
Comments
14 pages, 3 figures