The Influence of Electrostatic Truncation on Simulations of Polarizable Systems

Details The Influence of Electrostatic Truncation on Simulations of Polarizable Systems The Influence of Electrostatic Truncation on Simulations of Polarizable Systems

1999-09-16

arxiv.org/abs/cond-mat/9909255v2

Physics

Condensed Matter

Statistical Mechanics

4 figures, 13 pages, to be published in the Proceedings from the Workshop on Treatment of Electrostatic Interactions in Comput

Scientific paper

10.1063/1.1301524

Different schemes for the treatment of long-ranged electrostatic interactions will be examined for water simulations using the polarizable fluctuating charge potential. Several different methods are compared, including Ewald sums, potential shifting, spherical truncation and reaction field corrections. For liquid water, properties such as the energy, pressure, dynamics and structure are more sensitive to the treatment of the long-ranged interactions with polarizable than with non-polarizable potentials.

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