Ionic solvation studied by image-charge reaction field method

Lin, Yu‐Chun; Baumketner, Andrij; Song, Wei; Deng, Shuiquan; Jacobs, Donald J.; Cai, Wei

doi:10.1063/1.3530094

Cited by 22 publications

(29 citation statements)

References 104 publications

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“…However, the critical issue to the short-range treatment is to improve its accuracy and remove the possible artifacts arising in it. [10][11][12][13][14] As one of the approaches to address this issue in a shortrange treatment, [15][16][17][18][19][20][21][22][23][24][25][26][27][28][29] the zero-multipole (summation) method (ZMM) has been developed. 30 The underlying physical idea is simple, as follows.…”

Section: Introductionmentioning

confidence: 99%

A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system

Wang

Nakamura

Fukuda

2016

The Journal of Chemical Physics

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THE JOURNAL OF CHEMICAL PHYSICS 144, 114503 (2016) A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system We performed extensive and strict tests for the reliability of the zero-multipole (summation) method (ZMM), which is a method for estimating the electrostatic interactions among charged particles in a classical physical system, by investigating a set of various physical quantities. This set covers a broad range of water properties, including the thermodynamic properties (pressure, excess chemical potential, constant volume/pressure heat capacity, isothermal compressibility, and thermal expansion coefficient), dielectric properties (dielectric constant and Kirkwood-G factor), dynamical properties (diffusion constant and viscosity), and the structural property (radial distribution function). We selected a bulk water system, the most important solvent, and applied the widely used TIP3P model to this test. In result, the ZMM works well for almost all cases, compared with the smooth particle mesh Ewald (SPME) method that was carefully optimized. In particular, at cut-off radius of 1.2 nm, the recommended choices of ZMM parameters for the TIP3P system are α ≤ 1 nm −1 for the splitting parameter and l = 2 or l = 3 for the order of the multipole moment. We discussed the origin of the deviations of the ZMM and found that they are intimately related to the deviations of the equilibrated densities between the ZMM and SPME, while the magnitude of the density deviations is very small. C 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license

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Section: Introductionmentioning

confidence: 99%

A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system

Wang

Nakamura

Fukuda

2016

The Journal of Chemical Physics

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“…When there are N charges inside the cavity, the use of the FMM will result in a speedup from O ( N log N ) for the Particle Mesh Ewald (PME) to only O ( N ) operations. The ICSM was originally tested systematically using an in-house program written specifically for use with bulk water [1], and later it was further tested through simulations of ions solvated in water using the modified in-house program [9]. For both cases, it has been found that, by using an optimal set of model parameters, the ICSM can faithfully reproduce many known properties of the simulated biological systems.…”

Section: Introductionmentioning

confidence: 99%

ICSM: An order method for calculating electrostatic interactions added to TINKER

Baker¹,

Baumketner²,

Lin³

et al. 2013

Computer Physics Communications

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We present an order N method for calculating electrostatic interactions that has been integrated into the molecular dynamics portion of the TINKER Molecular Modeling package. This method, introduced in a previous paper [J. Chem. Phys. 131 (2009) 154103] and termed the Image-Charge Solvation Model (ICSM), is a hybrid electrostatic approach that combines the strengths of both explicit and implicit representations of the solvent. A multiple-image method is used to calculate reaction fields due to the implicit part while the Fast Multipole Method (FMM) is used to calculate the Coulomb interactions for all charges, including the explicit part. The integrated package is validated through test simulations of liquid water. The results are compared with those obtained by the Particle Mesh Ewald (PME) method that is built in the TINKER package. Timing performance of TINKER with the integrated ICSM is benchmarked on bulk water as a function of the size of the system. In particular, timing analysis results show that the ICSM outperforms the PME for sufficiently large systems with the break-even point at around 30,000 particles in the simulated system.

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“…The polarizability showed an electrostatic saturation behavior, when the solute charge was less than −0.5e. In studies on integral equation theories [17][18][19][20][21][22], the opposite behavior appeared. The polarizability increased as the solute charge became less than −0.5e.…”

Section: Introductionmentioning

confidence: 99%

“…The Born model is frequently adopted as the simplest method in such calculations [3,9,10], where a linear response and continuum medium are assumed. Hence, the response of a solvent's polarization has been examined based on a molecular picture using integral equation theories and molecular simulation methods [13][14][15][16][17][18][19][20][21][22].…”

Section: Introductionmentioning

confidence: 99%

Model Dependence of the Electrostatic Response to a Molecular-Sized Ion in Water

Kubota

Akiyama

2012

J. Phys. Soc. Jpn.

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The electrostatic response to a molecular-sized ion in water was calculated using molecular dynamics simulations. In our previous study, we adopted the SPC/E model as a water molecule and a strong nonlinearity and fine structure were observed in the polarizability curves. In this study, various models of water molecules were adopted to calculate the electrostatic response of water. The model dependence of the water polarizability was small, and the interesting behavior observed in our previous study was also observed in this study for all water models.

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Ionic solvation studied by image-charge reaction field method

Cited by 22 publications

References 104 publications

A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system

A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system

ICSM: An order method for calculating electrostatic interactions added to TINKER

Model Dependence of the Electrostatic Response to a Molecular-Sized Ion in Water

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