Simple point charge model, water

O.A. Karim et al., The ice/water interface A molecular dynamics simulation using the simple point charge model. J. Chem. Phys. 92, 4634 1635 (1990)... 

Glattli A, Daura X, van Gunsteren WF (2003) A novel approach for designing simple point charge models for liquid water with three interaction sites, J Comput Chem, 24 1087-1096... 

The Effects of Pressure on Structural and Dynamical Properties of Associated Liquids Molecular Dynamics Calculations for the Extended Simple Point Charge Model of Water. 

K. Bagchi, S. Balasubramanian, and M. L. Klein,/. Chem. Phys., 107, 8561 (1997). The Effects of Pressure on Structural and Dynamical Properties of Associated Liquids Molecular Dynamics Calculations for the Extended Simple Point Charge Model of Water. 

Figure 6. Hypothetical coupling of length scales in the attachment of two hydroxylated oxide nanoparticles in aqueous solution. The crystal cores are represented by continuum finite elements with elastic moduli Xy and dielectric tensor sy. The far-field continuum solvent has viscosity p, dielectric constant s, and exerts random boundary forces Fstoch on the fluid inside the large sphere modeled using particle methods. SPC is a simple point charge model for water.

Hummer G, Grdnbech-Jensen N, Neumann M. Pressure calculation in polar and charged systems using Ewald summation results for the extended simple point charge model of water. J. Chem. Phys. 1998 109 2791. 

To study the vibrational energy relaxation of the amide I mode in N-methylacetamide, we employed the OPLS all-atom force field to model the solute and the flexible simple-point-charge (SPC) water modeF with doubled hydrogen masses to model the solvent D2O. To investigate the photoinduced heat transfer in photoswitchable peptides, we used the GROMOS96 united atom force field 43al. Additional force field parameters for the azobenzene unit were derived from density functional theory as described in Ref. [32]. We employed a united-atom modeP to describe the DMSO solvent, the SPC modeP to describe water, and the rigid all-atom model of Ref [57] to describe the chloroform solvent. 

RISM reference interacting site model SAFT statistical associating fluid theory SOFT site density functional theory SPC simple point charged model (for water)... 

Lombardero M, Martin G, Jorge S, Lado F, Lomba E An integral equation study of a simple point charge model of water, J Chem Phys 110(2) 1148—1153, 1999. 

The parameters of five representative and commonly used water models in MD simulations are listed in Table 52.1. SPC is the short term for simple point charge, and SPC/E denotes the extended simple point charge model with charges on the oxygen and hydrogen modified to improve the classical SPC water model, the SPC/E model results in a better density and diffusion constant than the SPC model. TIP in TlPnP stands for transferable intermolecular potential, while nP means there are n points used in the corresponding water model. 

This theory, when applied to the SPC water geometry but with a fixed dipole equal to that of an isolated H2O molecule, p = 1.85D, leads to the result = 2.62D. This is in good agreement with the well-known extended simple point charged model SPC/E which allows for the polarisation correction. This validates the self-consistent mean-field procedure. As an illustration of the anion polarisation effect. Fig. 7... 

When simulations are applied to studies on the surfaces and interfaces of ice near T, it is important to select a potential model of H2O that is suitable for simulations of both ice and water near To date, many potential models of H2O have been proposed. Several of the models, such as the extended simple point charge model (SPC/E) [56], T1P4P [57], and TIP5P [58] models, have been used by many researchers, especially for simulations of liquid water. In these models, an H2O molecule is represented as an electrically neutral, simple rigid molecule (Figure 17.11). Commonly in aU of the models, a positive charge is placed on each hydrogen (H) atom. 

Alper H E and R M Levy 1989. Computer Simulations of the Dielectric Properties of Water - Studies of the Simple Point-Charge and Transferable Intermolecular Potential Models. Journal of Chemical Physics 91 1242-1251. 

More realistic treatment of the electrostatic interactions of the solvent can be made. The dipolar hard-sphere model is a simple representation of the polar nature of the solvent and has been adopted in studies of bulk electrolyte and electrolyte interfaces [35-39], Recently, it was found that this model gives rise to phase behavior that does not exist in experiments [40,41] and that the Stockmeyer potential [41,42] with soft cores should be better to avoid artifacts. Representation of higher-order multipoles are given in several popular models of water, namely, the simple point charge (SPC) model [43] and its extension (SPC/E) [44], the transferable interaction potential (T1PS)[45], and other central force models [46-48], Models have also been proposed to treat the polarizability of water [49],... 

Zhu SB, Yao S, Zhu JB, Singh S, Robinson GW (1991) A flexible polarizable simple point-charge water model. J Phys Chem 95(16) 6211—6217... 

Atomistic MD models can be extended to the coarse-grained level introduced in the previous section, which is determined by the dimension of the backbone chain and branch. For the precise description of water molecular behavior, simple point charge (SPC) model was adopted (Krishnan et al., 2001), which can be used to simulate complex composition systems and quantitatively express vibrational spectra of water molecules in vapor, liquid, and solid states. The six-parameter (Doh, o , fi, Lye, Lyy, and Lee) SPC potential used for the water molecules is shown in Equation (24) ... 

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