Error analysis of the poisson P 3M force field scheme for particle-based simulations of biological systems

David Marreiro, Shela Aboud, Marco Saraniti, Robert Eisenberg

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The analysis of the errors associate with the real space Poisson particle-particle-particle-mesh (P 3M) force field approach for biological systems is presented. The methods to improve the efficiency and accuracy of the P 3M are also discussed. The P 3M approach accounts for both long-lange and short-range electrostatic interactions in the simulation of biological systems. For the accuracy assessment of the approach, the radial distribution function (RDF) of the ionic population is calculated with Brownian dynamics, and compared with the analytic solution of the Ornstein-Zernike equation, using the hypernetted-chain closure relation.

Original languageEnglish (US)
Title of host publication2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts
Pages203-204
Number of pages2
StatePublished - 2004
Externally publishedYes
Event2004 10th International Workshop on Computational Electronics: The Field of Computational Electronics - Looking Back and Looking Ahead, IEEE IWCE-10 2004, Abstracts - West Lafayette, IN, United States
Duration: Oct 24 2004Oct 27 2004

Other

Other2004 10th International Workshop on Computational Electronics: The Field of Computational Electronics - Looking Back and Looking Ahead, IEEE IWCE-10 2004, Abstracts
CountryUnited States
CityWest Lafayette, IN
Period10/24/0410/27/04

Fingerprint

Biological systems
Error analysis
Coulomb interactions
Distribution functions

ASJC Scopus subject areas

  • Engineering(all)

Cite this

Marreiro, D., Aboud, S., Saraniti, M., & Eisenberg, R. (2004). Error analysis of the poisson P 3M force field scheme for particle-based simulations of biological systems. In 2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts (pp. 203-204)

Error analysis of the poisson P 3M force field scheme for particle-based simulations of biological systems. / Marreiro, David; Aboud, Shela; Saraniti, Marco; Eisenberg, Robert.

2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts. 2004. p. 203-204.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Marreiro, D, Aboud, S, Saraniti, M & Eisenberg, R 2004, Error analysis of the poisson P 3M force field scheme for particle-based simulations of biological systems. in 2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts. pp. 203-204, 2004 10th International Workshop on Computational Electronics: The Field of Computational Electronics - Looking Back and Looking Ahead, IEEE IWCE-10 2004, Abstracts, West Lafayette, IN, United States, 10/24/04.
Marreiro D, Aboud S, Saraniti M, Eisenberg R. Error analysis of the poisson P 3M force field scheme for particle-based simulations of biological systems. In 2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts. 2004. p. 203-204
Marreiro, David ; Aboud, Shela ; Saraniti, Marco ; Eisenberg, Robert. / Error analysis of the poisson P 3M force field scheme for particle-based simulations of biological systems. 2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts. 2004. pp. 203-204
@inproceedings{38557e5243c4474f992c99c5a2efc645,
title = "Error analysis of the poisson P 3M force field scheme for particle-based simulations of biological systems",
abstract = "The analysis of the errors associate with the real space Poisson particle-particle-particle-mesh (P 3M) force field approach for biological systems is presented. The methods to improve the efficiency and accuracy of the P 3M are also discussed. The P 3M approach accounts for both long-lange and short-range electrostatic interactions in the simulation of biological systems. For the accuracy assessment of the approach, the radial distribution function (RDF) of the ionic population is calculated with Brownian dynamics, and compared with the analytic solution of the Ornstein-Zernike equation, using the hypernetted-chain closure relation.",
author = "David Marreiro and Shela Aboud and Marco Saraniti and Robert Eisenberg",
year = "2004",
language = "English (US)",
isbn = "0780386493",
pages = "203--204",
booktitle = "2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts",

}

TY - GEN

T1 - Error analysis of the poisson P 3M force field scheme for particle-based simulations of biological systems

AU - Marreiro, David

AU - Aboud, Shela

AU - Saraniti, Marco

AU - Eisenberg, Robert

PY - 2004

Y1 - 2004

N2 - The analysis of the errors associate with the real space Poisson particle-particle-particle-mesh (P 3M) force field approach for biological systems is presented. The methods to improve the efficiency and accuracy of the P 3M are also discussed. The P 3M approach accounts for both long-lange and short-range electrostatic interactions in the simulation of biological systems. For the accuracy assessment of the approach, the radial distribution function (RDF) of the ionic population is calculated with Brownian dynamics, and compared with the analytic solution of the Ornstein-Zernike equation, using the hypernetted-chain closure relation.

AB - The analysis of the errors associate with the real space Poisson particle-particle-particle-mesh (P 3M) force field approach for biological systems is presented. The methods to improve the efficiency and accuracy of the P 3M are also discussed. The P 3M approach accounts for both long-lange and short-range electrostatic interactions in the simulation of biological systems. For the accuracy assessment of the approach, the radial distribution function (RDF) of the ionic population is calculated with Brownian dynamics, and compared with the analytic solution of the Ornstein-Zernike equation, using the hypernetted-chain closure relation.

UR - http://www.scopus.com/inward/record.url?scp=21844431651&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=21844431651&partnerID=8YFLogxK

M3 - Conference contribution

AN - SCOPUS:21844431651

SN - 0780386493

SN - 9780780386495

SP - 203

EP - 204

BT - 2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts

ER -