The computer simulation of polar liquids

Adams, David J.; Adams, Eveline M.; Hills, G. J.

doi:10.1080/00268977900101751

Cited by 225 publications

(119 citation statements)

References 20 publications

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“…Thus, using the MI convention for simulating strongly dipolar systems gives rise to an unphysical behavior of the system. This fact has been established several times before [4][5][6] and we will therefore not consider the MI results any further.…”

Section: Resultsmentioning

confidence: 99%

“…6,[13][14][15][16] In the present work, we will use formulas describing the electric fluctuations in dielectric media derived in a recent paper 17 to assess the long-range solvation properties of strongly polar liquids simulated using the Ewald and RF methods, and try to shed some more light on the effects of system periodicity on these properties.…”

Section: Introductionmentioning

confidence: 99%

“…Although this approach has been shown to eliminate some of the artifacts of the ST method, 3 the neglect of the long-range nature of the potentials in the MI convention still makes it inadequate for studying strongly electrostatically coupled systems. [4][5][6] Among the methods that take into account the infinite range of the electrostatic potential, the lattice summation method originally developed by Ewald 7 in 1921 is probably the most widespread. The basic idea behind the Ewald summation is to include the long-range part of the electrostatic interaction through an infinite cubic lattice of replicas of the central simulation box.…”

Section: Introductionmentioning

confidence: 99%

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Nondielectric long-range solvation of polar liquids in cubic symmetry

Stenhammar

Linse

Karlström

2009

The Journal of Chemical Physics

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Long-range solvation properties of strongly coupled dipolar systems simulated using the Ewald and reaction field methods are assessed by using electric fluctuation formulas for a dielectric medium. Some components of the fluctuating electric multipole moments are suppressed, whereas other components are favored as the boundary of the simulation box is approached. An analysis of electrostatic interactions in a periodic cubic system suggests that these structural effects are due to the periodicity embedded in the Ewald method. Furthermore, the results obtained using the reaction field method are very similar to those obtained using the Ewald method, an effect which we attribute to the use of toroidal boundary conditions in the former case. Thus, the long-range solvation properties of polar liquids simulated using either of the two methods are nondielectric in their character.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Nondielectric long-range solvation of polar liquids in cubic symmetry

Stenhammar

Linse

Karlström

2009

The Journal of Chemical Physics

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“…[30][31][32][33][34] One general problem introduced by the use of cutoffs is an upward drift in the total energy of the system. 35 Increasingly, the use of Ewald or particle mesh Ewald has become the standard approach and is now included in common molecular simulation packages, including AMBER 36 and CHARMM. 37 Due to boundary condition effects, the properties of the TIP5P model have been shown to be size dependent and change noticeably when the size of the system is changed from 512 to 216 molecules, with a change in the cutoff to 8 Å.…”

Section: Introductionmentioning

confidence: 99%

A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums

Rick

2004

The Journal of Chemical Physics

373

426

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The five-site transferable interaction potential ͑TIP5P͒ for water ͓M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 ͑2000͔͒ is most accurate at reproducing experimental data when used with a simple spherical cutoff for the long-ranged electrostatic interactions. When used with other methods for treating long-ranged interactions, the model is considerably less accurate. With small modifications, a new TIP5P-like potential can be made which is very accurate for liquid water when used with Ewald sums, a more physical and increasingly more commonly used method for treating long-ranged electrostatic interactions. The new model demonstrates a density maximum near 4°C, like the TIP5P model, and otherwise is similar to the TIP5P model for thermodynamic, dielectric, and dynamical properties of liquid water over a range of temperatures and densities. An analysis of this and other commonly used water models reveals how the quadrupole moment of a model can influence the dielectric response of liquid water.

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“…39 A periodic box, with a box length of 21.80 Å, containing 256 ammonia molecules, corresponding to the experimental density of pure ammonia (0.6988 g cm -3 ) was used. The reaction-field method 40 was employed for the treatment of long-range interactions. The Newtonian equations of motions were treated by a general predictor-corrector algorithm.…”

Section: Methodsmentioning

confidence: 99%

Simulations of Liquid Ammonia Based on the Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approach

2006

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Two combined quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations, namely, HF/MM and B3LYP/MM, have been performed to investigate the local structure and dynamics of liquid ammonia. The most interesting region, a sphere containing a central reference molecule and all its nearest surrounding molecules (first coordination shell), was treated by the Hartree-Fock (HF) and hybrid density functional B3LYP methods, whereas the rest of the system was described by the classical pair potentials. On the basis of both HF and B3LYP methods, it is observed that the hydrogen bonding in this peculiar liquid is weak. The structure and dynamics of this liquid are suggested to be determined by the steric packing effects, rather than by the directional hydrogen bonding interactions. Compared to previous empirical as well as Car-Parrinello (CP) molecular dynamics studies, our QM/MM simulations provide detailed information that is in better agreement with experimental data.

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The computer simulation of polar liquids

Cited by 225 publications

References 20 publications

Nondielectric long-range solvation of polar liquids in cubic symmetry

Nondielectric long-range solvation of polar liquids in cubic symmetry

A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums

Simulations of Liquid Ammonia Based on the Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approach

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