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The particle-particle-particle-mesh (P/sup 3/M) force field scheme by Hockney and Eastwood (1988) and Wordelman Ravaioli (2000) is an efficient approach to account for both the long-range and short-range electrostatic interactions in the simulation of biological systems. Resolving the particle-mesh term in real-space according to Wordelman Ravaioli (2000) and Saraniti et al. (2002) improves the original approach of Hockney et al. (1988) by allowing for the inclusion of non-periodic boundary conditions. In this work, a complete analysis of the error associated with the real space P/sup 3/M approach for biologically relevant systems is presented. Methods to improve the accuracy and efficiency of the P/sup 3/M are also discussed.
Date of Conference: 24-27 Oct. 2004