Resumé
| Originalsprog | Engelsk |
|---|---|
| Tidsskrift | Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical |
| Vol/bind | 116 |
| Udgave nummer | 19 |
| Sider (fra-til) | 5738-5743 |
| Antal sider | 6 |
| ISSN | 1520-6106 |
| DOI | |
| Status | Udgivet - 2012 |
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Simplistic Coulomb Forces in Molecular Dynamics : Comparing the Wolf and Shifted-Force Approximations. / Hansen, Jesper Schmidt; Schrøder, Thomas; Dyre, J. C.
I: Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, Bind 116, Nr. 19, 2012, s. 5738-5743.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review
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
IS - 19
ER -