### Abstract

Molecular dynamics simulation has been applied for water to compare the isotropic periodic sum (IPS) method [X. Wu and B. R. Brooks, J. Chem. Phys. 122, 044107 (2005)] with the Ewald sum based on the diffusion coefficient and liquid structure. The IPS method gives a good estimation for the self-diffusion coefficient at a cutoff radius, r_{c}, greater than 2.2 nm; however, the radial distribution function g (r) has a notable deviation. The peak of this deviation appears at specific intermolecular distances which are near each cutoff radius and decrease in proportion to the inverse of the cube of r _{c}. Thus the deviation becomes insignificant (less than 1%) at r _{c} greater than 2.2 nm. The distance dependent Kirkwood factor G _{k} (r) was also calculated, and since the truncation of a long-range interaction of the cutofflike method (such as cutoff with or without the switch function and the reaction field) shows serious shortcomings for dipole-dipole correlations in bulk water systems, this was observed by comparing the shape to that of the Ewald sum [Y. Yonetani, J. Chem. Phys. 124, 204501 (2006); D. van der Spoel and P. J. van Maaren, J. Chem. Theory Comput. 2, 1 (2006)]. The G _{k} (r) of cutofflike method greatly deviate from that of the Ewald sum. However, the discrepancy of G_{k} (r) for the IPS method was found to be much less than that of other typical cutofflike methods. In conclusion, the IPS method is an adequately accurate technique for estimating transport coefficients and the liquid structure of water in a homogeneous system at long cutoff distances.

Original language | English |
---|---|

Article number | 014109 |

Journal | Journal of Chemical Physics |

Volume | 133 |

Issue number | 1 |

DOIs | |

Publication status | Published - 2010 Jul 7 |

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### ASJC Scopus subject areas

- Physics and Astronomy(all)
- Physical and Theoretical Chemistry

### Cite this

*Journal of Chemical Physics*,

*133*(1), [014109]. https://doi.org/10.1063/1.3462241

**Cutoff radius effect of the isotropic periodic sum method in homogeneous system. II. Water.** / Takahashi, Kazuaki; Narumi, Tetsu; Yasuoka, Kenji.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 133, no. 1, 014109. https://doi.org/10.1063/1.3462241

}

TY - JOUR

T1 - Cutoff radius effect of the isotropic periodic sum method in homogeneous system. II. Water

AU - Takahashi, Kazuaki

AU - Narumi, Tetsu

AU - Yasuoka, Kenji

PY - 2010/7/7

Y1 - 2010/7/7

N2 - Molecular dynamics simulation has been applied for water to compare the isotropic periodic sum (IPS) method [X. Wu and B. R. Brooks, J. Chem. Phys. 122, 044107 (2005)] with the Ewald sum based on the diffusion coefficient and liquid structure. The IPS method gives a good estimation for the self-diffusion coefficient at a cutoff radius, rc, greater than 2.2 nm; however, the radial distribution function g (r) has a notable deviation. The peak of this deviation appears at specific intermolecular distances which are near each cutoff radius and decrease in proportion to the inverse of the cube of r c. Thus the deviation becomes insignificant (less than 1%) at r c greater than 2.2 nm. The distance dependent Kirkwood factor G k (r) was also calculated, and since the truncation of a long-range interaction of the cutofflike method (such as cutoff with or without the switch function and the reaction field) shows serious shortcomings for dipole-dipole correlations in bulk water systems, this was observed by comparing the shape to that of the Ewald sum [Y. Yonetani, J. Chem. Phys. 124, 204501 (2006); D. van der Spoel and P. J. van Maaren, J. Chem. Theory Comput. 2, 1 (2006)]. The G k (r) of cutofflike method greatly deviate from that of the Ewald sum. However, the discrepancy of Gk (r) for the IPS method was found to be much less than that of other typical cutofflike methods. In conclusion, the IPS method is an adequately accurate technique for estimating transport coefficients and the liquid structure of water in a homogeneous system at long cutoff distances.

AB - Molecular dynamics simulation has been applied for water to compare the isotropic periodic sum (IPS) method [X. Wu and B. R. Brooks, J. Chem. Phys. 122, 044107 (2005)] with the Ewald sum based on the diffusion coefficient and liquid structure. The IPS method gives a good estimation for the self-diffusion coefficient at a cutoff radius, rc, greater than 2.2 nm; however, the radial distribution function g (r) has a notable deviation. The peak of this deviation appears at specific intermolecular distances which are near each cutoff radius and decrease in proportion to the inverse of the cube of r c. Thus the deviation becomes insignificant (less than 1%) at r c greater than 2.2 nm. The distance dependent Kirkwood factor G k (r) was also calculated, and since the truncation of a long-range interaction of the cutofflike method (such as cutoff with or without the switch function and the reaction field) shows serious shortcomings for dipole-dipole correlations in bulk water systems, this was observed by comparing the shape to that of the Ewald sum [Y. Yonetani, J. Chem. Phys. 124, 204501 (2006); D. van der Spoel and P. J. van Maaren, J. Chem. Theory Comput. 2, 1 (2006)]. The G k (r) of cutofflike method greatly deviate from that of the Ewald sum. However, the discrepancy of Gk (r) for the IPS method was found to be much less than that of other typical cutofflike methods. In conclusion, the IPS method is an adequately accurate technique for estimating transport coefficients and the liquid structure of water in a homogeneous system at long cutoff distances.

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U2 - 10.1063/1.3462241

DO - 10.1063/1.3462241

M3 - Article

VL - 133

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 1

M1 - 014109

ER -