A flexible/polarizable simple point charge water model

Zhu, S.‐B.; Yao, Shanshan; Zhu, Justin; Singh, Surjit; Robinson, G. W.

doi:10.1021/j100169a031

Cited by 68 publications

(36 citation statements)

References 3 publications

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“…Incorporating many new effects into a single model 35,36 leads to difficulties in determining what features of the model are responsible for what observed properties of the model. The TIP5P model represents incremental improvement over the prior TIP3P and TIP4P models and yields an improved density profile for a well understood reason.…”

Section: Discussionmentioning

confidence: 99%

“…For example, the heterogeneities and anisotropies of water near solid or gaseous interfaces, near ions, or near biomolecules are better described by a water model with rapidly responsive electronic degrees of freedom. [31][32][33][34][35][36][37] Intramolecular flexibility has been put forth as a mechanism to model certain vibrational properties of water and the deformations of water near perturbations. [35][36][37][38][39][40][41][42][43][44][45][46][47] Although many of these phenomena involve water effected by ions, solutes, or surfaces, pure water is known to undergo significant changes in dipolar, dielectric, and geometric properties as a function of temperature and pressure.…”

Section: Introductionmentioning

confidence: 99%

“…[54][55][56][57][58][59][60][61][62] Although intramolecular flexibility, electronic polarization, and quantum mechanical effects help in the reproduction of certain properties relative to classical rigid nonpolarizable models, these effects do not generally lead to models with improved thermodynamic, structural and dielectric properties. 35,36,38,40,53,59 Their influence on the behavior of water at a range of thermodynamic state points has not to our knowledge been examined in a systematic manner. To begin to elucidate these effects, several models have been examined in which the features of the underlying model have been systematically varied.…”

Section: Introductionmentioning

confidence: 99%

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Quantum, intramolecular flexibility, and polarizability effects on the reproduction of the density anomaly of liquid water by simple potential functions

Mahoney

Jorgensen

2001

The Journal of Chemical Physics

111

102

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Soft sticky dipole-quadrupole-octupole potential energy function for liquid water: An approximate moment expansion Analysis of the validity of perturbation density functional theory: Based on extensive simulation for simple fluid at supercritical and subcritical temperature under various external potentials A simple weighted-density-functional approach to the structure of inhomogeneous fluids A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functionsThe ability of simple potential functions to describe the properties of liquid water at a range of thermodynamic state points has been explored. These simple potential function models represent a water molecule by a set of sites, either rigid or flexible relative to each other, that interact with a simple, generally classical, Hamiltonian, which has parameters that are empirically determined. Calculations on several models that include intramolecular flexibility, electronic polarization or quantum mechanical effects have been performed. The consequences of altering these parameters have been systematically examined to determine factors of importance in reproducing properties of pure liquid water. It is found that simple four-site models that incorporate classical intramolecular flexibility or electronic polarization do not improve the description of the density anomaly of liquid water. Quantum statistical mechanical path integral calculations on the classical rigid nonpolarizable TIP5P model ͓J. Chem. Phys. 112, 8910 ͑2000͔͒ and the classical flexible nonpolarizable TIP4F model indicate that although quantum mechanical effects destructure the rigid model, they improve the radial distribution and energy distribution properties of the flexible model. In addition, although quantum effects make the density behavior of the rigid model worse, they improve the density behavior of the flexible model. Path integral calculations have also been performed on quantum D 2 O TIP5P water; this leads to a temperature of maximum density that is higher and to a more structured liquid than results from calculations on quantum H 2 O TIP5P water. A similar effect is seen with calculations on a five-site rigid model, TIP5P͑PIMC͒, which was parameterized using path integral rather than classical Monte Carlo calculations.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Quantum, intramolecular flexibility, and polarizability effects on the reproduction of the density anomaly of liquid water by simple potential functions

Mahoney

Jorgensen

2001

The Journal of Chemical Physics

111

102

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“…To meet the need of a computationally tractable yet appropriately accurate model of water an extremely large number of polarizable potentials for water have been developed. These include models based on induced point dipoles [140,149-167], Drude oscillators [72,74-77], fluctuating charge models [15,25,91,101,115,148,168,169] and hybrid induced dipole/fluctuating charge methods [35]. The reader is referred to a previous review on a number of additive and polarizable water models for additional information [16].…”

Section: Application Of Polarizable Force Fieldsmentioning

confidence: 99%

Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications

2009

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A current emphasis in empirical force fields is on the development of potential functions that explicitly treat electronic polarizability. In the present article, the commonly used methodologies for modelling electronic polarization are presented along with an overview of selected application studies. Models presented include induced point-dipoles, classical Drude oscillators, and fluctuating charge methods. The theoretical background of each method is followed by an introduction to extended Langrangian integrators required for computationally tractable molecular dynamics simulations using polarizable force fields. The remainder of the review focuses on application studies using these methods. Emphasis is placed on water models, for which numerous examples exist, with a more thorough discussion presented on the recently published models associated with the Drudebased CHARMM and the AMOEBA force fields. The utility of polarizable models for the study of ion solvation is then presented followed by an overview of studies of small molecules (e.g. CCl 4 , alkanes, etc) and macromolecule (proteins, nucleic acids and lipid bilayers) application studies. The review is written with the goal of providing a general overview of the current status of the field and to facilitate future application and developments.

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“…37 Fluctuating charge models have also been employed to take account of polarization effects. In the fluctuating charge models, 38,39 the ͑atomic͒ sites of point charges are fixed in a molecular frame but the charges are instantaneously varied in magnitude according to the strength and direction of the total electric field on the charge site. The adjustable parameters involved are determined so that the degree of molecular polarizability in the condensed phase is reflected.…”

Section: Introductionmentioning

confidence: 99%

Molecular alignment in a liquid induced by a nonresonant laser field: Molecular dynamics simulation

Ohkubo

Katō

Kono

et al. 2004

The Journal of Chemical Physics

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We carried out molecular dynamics (MD) simulations for a dilute aqueous solution of pyrimidine in order to investigate the mechanisms of field-induced molecular alignment in a liquid phase. An anisotopically polarizable molecule can be aligned in a liquid phase by the interaction with a nonresonant intense laser field. We derived the effective forces induced by a nonresonant field on the basis of the concept of the average of the total potential over one optical cycle. The results of MD simulations show that a pyrimidine molecule is aligned in an aqueous solution by a linearly polarized field of light intensity I approximately 10(13) W/cm2 and wavelength lambda = 800 nm. The temporal behavior of field-induced alignment is adequately reproduced by the solution of the Fokker-Planck equation for a model system in which environmental fluctuations are represented by Gaussian white noise. From this analysis, we have revealed that the time required for alignment in a liquid phase is in the order of the reciprocals of rotational diffusion coefficients of a solute molecule. The degree of alignment is determined by the anisotropy of the polarizability of a molecule, light intensity, and temperature. We also discuss differences between the mechanisms of optical alignment in a gas phase and a liquid phase.

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A flexible/polarizable simple point charge water model

Cited by 68 publications

References 3 publications

Quantum, intramolecular flexibility, and polarizability effects on the reproduction of the density anomaly of liquid water by simple potential functions

Quantum, intramolecular flexibility, and polarizability effects on the reproduction of the density anomaly of liquid water by simple potential functions

Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications

Molecular alignment in a liquid induced by a nonresonant laser field: Molecular dynamics simulation

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