Simplistic Coulomb Forces in Molecular Dynamics

Comparing the Wolf and Shifted-Force Approximations

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

In this paper we compare the Wolf method to the shifted forces (SF) method for efficient computer simulation of bulk systems with Coulomb forces, taking results from the Ewald summation and particle mesh Ewald methods as representing the true behavior. We find that for the Hansen–McDonald molten salt model the SF approximation overall reproduces the structural and dynamical properties as accurately as does the Wolf method. It is shown that the optimal Wolf damping parameter depends on the property in focus and that neither the potential energy nor the radial distribution function are useful measures for the convergence of the Wolf method to the Ewald summation method. The SF approximation is also tested for the SPC/Fw model of liquid water at room temperature, showing good agreement with both the Wolf and the particle mesh Ewald methods; this confirms previous findings [Fennell, C. J.; Gezelter, J. D. J. Chem. Phys.2006, 124, 234104]. Besides its conceptual simplicity, the SF approximation implies a speed-up of a factor of 2–3 compared to the Wolf method. We conclude that for the systems studied, whenever the Wolf method gives accurate results, it may be replaced by the simpler and faster SF method.
OriginalsprogEngelsk
TidsskriftJournal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical
Vol/bind116
Udgave nummer19
Sider (fra-til)5738-5743
Antal sider6
ISSN1520-6106
DOI
StatusUdgivet - 2012

Citer dette

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title = "Simplistic Coulomb Forces in Molecular Dynamics: Comparing the Wolf and Shifted-Force Approximations",
abstract = "In this paper we compare the Wolf method to the shifted forces (SF) method for efficient computer simulation of bulk systems with Coulomb forces, taking results from the Ewald summation and particle mesh Ewald methods as representing the true behavior. We find that for the Hansen–McDonald molten salt model the SF approximation overall reproduces the structural and dynamical properties as accurately as does the Wolf method. It is shown that the optimal Wolf damping parameter depends on the property in focus and that neither the potential energy nor the radial distribution function are useful measures for the convergence of the Wolf method to the Ewald summation method. The SF approximation is also tested for the SPC/Fw model of liquid water at room temperature, showing good agreement with both the Wolf and the particle mesh Ewald methods; this confirms previous findings [Fennell, C. J.; Gezelter, J. D. J. Chem. Phys.2006, 124, 234104]. Besides its conceptual simplicity, the SF approximation implies a speed-up of a factor of 2–3 compared to the Wolf method. We conclude that for the systems studied, whenever the Wolf method gives accurate results, it may be replaced by the simpler and faster SF method.",
author = "Hansen, {Jesper Schmidt} and Thomas Schr{\o}der and Dyre, {J. C.}",
year = "2012",
doi = "10.1021/jp300750g",
language = "English",
volume = "116",
pages = "5738--5743",
journal = "Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical",
issn = "1520-6106",
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TY - JOUR

T1 - Simplistic Coulomb Forces in Molecular Dynamics

T2 - Comparing the Wolf and Shifted-Force Approximations

AU - Hansen, Jesper Schmidt

AU - Schrøder, Thomas

AU - Dyre, J. C.

PY - 2012

Y1 - 2012

N2 - In this paper we compare the Wolf method to the shifted forces (SF) method for efficient computer simulation of bulk systems with Coulomb forces, taking results from the Ewald summation and particle mesh Ewald methods as representing the true behavior. We find that for the Hansen–McDonald molten salt model the SF approximation overall reproduces the structural and dynamical properties as accurately as does the Wolf method. It is shown that the optimal Wolf damping parameter depends on the property in focus and that neither the potential energy nor the radial distribution function are useful measures for the convergence of the Wolf method to the Ewald summation method. The SF approximation is also tested for the SPC/Fw model of liquid water at room temperature, showing good agreement with both the Wolf and the particle mesh Ewald methods; this confirms previous findings [Fennell, C. J.; Gezelter, J. D. J. Chem. Phys.2006, 124, 234104]. Besides its conceptual simplicity, the SF approximation implies a speed-up of a factor of 2–3 compared to the Wolf method. We conclude that for the systems studied, whenever the Wolf method gives accurate results, it may be replaced by the simpler and faster SF method.

AB - In this paper we compare the Wolf method to the shifted forces (SF) method for efficient computer simulation of bulk systems with Coulomb forces, taking results from the Ewald summation and particle mesh Ewald methods as representing the true behavior. We find that for the Hansen–McDonald molten salt model the SF approximation overall reproduces the structural and dynamical properties as accurately as does the Wolf method. It is shown that the optimal Wolf damping parameter depends on the property in focus and that neither the potential energy nor the radial distribution function are useful measures for the convergence of the Wolf method to the Ewald summation method. The SF approximation is also tested for the SPC/Fw model of liquid water at room temperature, showing good agreement with both the Wolf and the particle mesh Ewald methods; this confirms previous findings [Fennell, C. J.; Gezelter, J. D. J. Chem. Phys.2006, 124, 234104]. Besides its conceptual simplicity, the SF approximation implies a speed-up of a factor of 2–3 compared to the Wolf method. We conclude that for the systems studied, whenever the Wolf method gives accurate results, it may be replaced by the simpler and faster SF method.

U2 - 10.1021/jp300750g

DO - 10.1021/jp300750g

M3 - Journal article

VL - 116

SP - 5738

EP - 5743

JO - Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical

JF - Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical

SN - 1520-6106

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