Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice

Yu, Haibo; Gunsteren, Wilfred F. van

doi:10.1063/1.1805516

Cited by 195 publications

(243 citation statements)

References 138 publications

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“…Contrary to the ab initio calculation in which a limited number of minimum energy conformations with significant energy differences have been found for each cluster, the SCCDFTB method determined many more minimum energy conformations, most of which were only slightly different in energies, such as the (H 2 O) 9 cluster shown in Table I. Examining the structures indicated that often those structures differed only by a subtle change of the conformation, e.g., a flipping of a nonhydrogen-bonded O-H bond between the axial and equatorial positions.…”

Section: Resultsmentioning

confidence: 99%

Simulating Water with the Self-Consistent-Charge Density Functional Tight Binding Method: From Molecular Clusters to the Liquid State

Elstner

et al. 2007

J. Phys. Chem. A

100

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The recently developed self-consistent-charge density functional tight binding (SCCDFTB) method provides an accurate and inexpensive quantum mechanical solution to many molecular systems of interests. To examine the performance of the SCCDFTB method on (liquid) water, the most fundamental yet indispensable molecule in biological systems, we have reported here the simulation results of water in sizes ranging from molecular clusters to the liquid state. The latter simulation was achieved through the use of the linear scaling divide-and-conquer approach. The results of liquid water simulation indicated that the SCCDFTB method can describe the structural and energetics of liquid water in qualitative agreement with experiments, while the results of water clusters suggested potential future improvements that may apply to the SCCDFTB method.

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Section: Resultsmentioning

confidence: 99%

Simulating Water with the Self-Consistent-Charge Density Functional Tight Binding Method: From Molecular Clusters to the Liquid State

Elstner

et al. 2007

J. Phys. Chem. A

100

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“…Similar to the SWM4-NDP model, the SWM6 model estimates the binding energies to be less negative than the QM values, as also found for other polarizable models. 16,26 This is attributed to the scaled polarizability and it has been shown that more negative binding energies that are closer to the QM values can be obtained by using the experimental gas phase polarizability in a polarizable model. 26 However, with a smaller scaling factor, smaller deviations from the QM data are found for SWM6 with an average deviation of 2.45 kcal/mol compared to 3.32 kcal/mol for SWM4-NDP.…”

Section: Water Clustersmentioning

confidence: 99%

“…9 To overcome this limitation, polarizable water models that explicitly treat the polarization via different techniques including induced dipoles, fluctuating charges, and the classical Drude oscillator (or Shell model), have been developed in recent years. [15][16][17][18][19][20][21][22] With explicit polarization implemented using the classical Drude oscillator model, [23][24][25] the SWM4-DP (SWM represents "simple water model" and DP represents "Drude polarization") and the subsequent SWM4-NDP model (NDP represents "negative Drude polarization") of water were introduced into the CHARMM family of force fields. 26,27 Targeting four important bulk properties, vaporization enthalpy, density, static dielectric constant, and self-diffusion coefficient, the optimized models were shown to have better performances than additive models and outperform many of the polarizable models available at that time.…”

Section: Introductionmentioning

confidence: 99%

Six-site polarizable model of water based on the classical Drude oscillator

Lopes

Roux

et al. 2013

The Journal of Chemical Physics

111

151

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A polarizable water model, SWM6, was developed and optimized for liquid phase simulations under ambient conditions. Building upon the previously developed SWM4-NDP model, additional sites representing oxygen lone-pairs were introduced. The geometry of the sites is assumed to be rigid. Considering the large number of adjustable parameters, simulated annealing together with polynomial fitting was used to facilitate model optimization. The new water model was shown to yield the correct self-diffusion coefficient after taking the system size effect into account, and the dimer geometry is better reproduced than in the SWM4 models. Moreover, the experimental oxygen-oxygen radial distribution is better reproduced, indicating that the new model more accurately describes the local hydrogen bonding structure of bulk phase water. This was further validated by its ability to reproduce the experimental nuclear magnetic shielding and related chemical shift of the water hydrogen in the bulk phase, a property sensitive to the local hydrogen bonding structure. In addition, comparison of the liquid properties of the SWM6 model is made with those of a number of widely used additive and polarizable models. Overall, improved balance between the description of monomer, dimer, clustered, and bulk phase water is obtained with the new model compared to its SWM4-NDP polarizable predecessor, though application of the model requires an approximately twofold increase on computational resources.

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“…Therefore it is impossible with three charge models to reproduce simultaneously the melting point and the TMD. It is likely that the inclusion of quantum effects and/or polarizability [246,247,248,249,250,251,252] …”

Section: Hamiltonian Gibbs Duhem Simulations For Watermentioning

confidence: 99%

Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins

Vega¹,

Sanz

Abascal

et al. 2008

J. Phys.: Condens. Matter

268

452

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Abstract. In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The methodology to compute the free energy of solid phases will be discussed. In particular, the Einstein crystal and Einstein molecule methodologies are described in a comprehensive way. It is shown that both methodologies yield the same free energies and that free energies of solid phases present noticeable finite size effects. In fact this is the case for hard spheres in the solid phase. Finite size corrections can be introduced, although in an approximate way, to correct for the dependence of the free energy on the size of the system. The computation of free energies of solid phases can be extended to molecular fluids. The procedure to compute free energies of solid phases of water (ices) will be described in detail. The free energies of ices Ih, II, III, IV, V, VI, VII, VIII, IX, XI and XII will be presented for the SPC/E and TIP4P models of water. Initial coexistence points leading to the determination of the phase diagram of water for these two models will be provided. Other methods to estimate the melting point of a solid, as the direct fluid-solid coexistence or simulations of the free surface of the solid will be discussed. It will be shown that the melting points of ice Ih for several water models, obtained from free energy calculations, direct coexistence simulations and free surface simulations, agree within their statistical uncertainty. Phase diagram calculations can indeed help to improve potential models of molecular fluids. For instance, for water, the potential model TIP4P/2005 can be regarded as an improved version of TIP4P. Here we will review some recent work on the phase diagram of the simplest ionic model, the restricted primitive model. Although originally devised to describe ionic liquids, the model is becoming quite popular to describe the behaviour of charged colloids. Besides the possibility of obtaining fluid-solid equilibria for simple protein models will be discussed. In these primitive models, the protein is described by a spherical potential with certain anisotropic bonding sites (patchy sites).

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Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice

Cited by 195 publications

References 138 publications

Simulating Water with the Self-Consistent-Charge Density Functional Tight Binding Method: From Molecular Clusters to the Liquid State

Simulating Water with the Self-Consistent-Charge Density Functional Tight Binding Method: From Molecular Clusters to the Liquid State

Six-site polarizable model of water based on the classical Drude oscillator

Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins

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