Water structure-forming capabilities are temperature shifted for different models.

  title={Water structure-forming capabilities are temperature shifted for different models.},
  author={Roman Shevchuk and Diego Prada-Gracia and Francesco Rao},
  journal={The journal of physical chemistry. B},
  volume={116 25},
A large number of water models exist for molecular simulations. They differ in the ability to reproduce specific features of real water instead of others, like the correct temperature for the density maximum or the diffusion coefficient. Past analysis mostly concentrated on ensemble quantities, while few data were reported on the different microscopic behavior. Here, we compare seven widely used classical water models (SPC, SPC/E, TIP3P, TIP4P, TIP4P-Ew, TIP4P/2005, and TIP5P) in terms of their… 

Figures and Tables from this paper

Correlation of structural order, anomalous density, and hydrogen bonding network of liquid water.
Detailed molecular dynamics simulations employing different state-of-the-art force fields find a common framework for comparing structural orders and density anomalies as obtained from different water models, unifying apparently disparate results from different models and emphasizing the importance of hydrogen bonding in determining anomalous properties and the structure of water.
The water supercooled regime as described by four common water models.
A rescaling using the melting temperature and the temperature corresponding to the maximum of the heat capacity to evaluate four common water models in the supercooled regime and finds the TIP5P-Ew appears as the best representation of the super Cooled regime when the rescaled temperature is used.
Characterization of the glass transition of water predicted by molecular dynamics simulations using nonpolarizable intermolecular potentials.
An extensive comparative investigation of various three-, four-, five-, and six-point water potentials in both the NPT and NVT ensembles reveals that the extent of hydrogen-bonding properties lost upon the melting of the glassy state is related to the height of the heat capacity peak and varies betweenWater potentials.
Towards a microscopic description of the free-energy landscape of water.
A microscopic description of water structure and dynamics based on configuration-space-networks and molecular dynamics simulations of the TIP4P/2005 model is applied to investigate the free-energy landscape of water, showing three different regimes below the temperature of maximal compressibility.
Why Computed Protein Folding Landscapes Are Sensitive to the Water Model.
Comparing protein-solvent and solvent-solent contributions to the folding energy between different water models, water-water electrostatic interactions are identified as the largest contributor to the differences in the predicted folding energy, which helps explain the strong sensitivity of the folding landscape to subtle details of the water model.
The quest for self-consistency in hydrogen bond definitions.
A comparative study of six among the most common hydrogen-bond definitions for temperatures ranging from 220 K to 400 K and six classical water models shows a generally weak agreement among definitions, and reinforces the idea that a more universal way to characterize hydrogen bonds in classical molecular systems is needed.
Monte Carlo simulations of water solubility and structures in poly(difluoromethylene)
Poly(difluoromethylene), also known as polytetrafluoroethylene or Teflon®, is a polymer which is encountered in many applications. The information on influence of temperature, and perfluoroalkane
On the application of binary correction factors in lattice distortion calculations for methane clathrate hydrates
The lattice distortion theory of Zele and co-workers is an attractive method for amending calculated phase equilibria of clathrate hydrates, since only two molecular computations are required. The


An examination of the five-site potential (TIP5P) for water
Parameterization of the five-site model (TIP5P) for water [M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000)] has been examined by several computer simulation methods accounting
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew.
A re-parameterization of the standard TIP4P water model for use with Ewald techniques is introduced, providing an overall global improvement in water properties relative to several popular
A general purpose model for the condensed phases of water: TIP4P/2005.
A potential model intended to be a general purpose model for the condensed phases of water is presented, which gives excellent predictions for the densities at 1 bar with a maximum density at 278 K and an averaged difference with experiment of 7 x 10(-4) g/cm3.
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
The ability of simple potential functions to reproduce accurately the density of liquid water from −37 to 100 °C at 1 to 10 000 atm has been further explored. The result is the five-site TIP5P model,
A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums.
  • S. Rick
  • Physics, Environmental Science
    The Journal of chemical physics
  • 2004
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.
Optimizing Protein-Solvent Force Fields to Reproduce Intrinsic Conformational Preferences of Model Peptides.
This work investigates the accuracy of the AMBER ff99SB force field when combined with the standard TIP3P model or the more recent TIP4P-Ew water model, to generate conformational ensembles for disordered trialanine (Ala3), triglycine (Gly3), and trivaline (Val3) peptides.
Protein simulations with an optimized water model: cooperative helix formation and temperature-induced unfolded state collapse.
A protein force field derived from Amber ff03 is combined together with the highly optimized TIP4P/2005 water model, with a small backbone modification to match the population of helical states obtained with the new water model to experiment, and is found to produce a more cooperative helix-coil transition.
Structural inhomogeneity of water by complex network analysis.
This study provides both a structural and quantitative characterization of kinetically homogeneous substates present in bulk water, finding that the conformation-space network is highly modular, and that structural properties of water molecules are spatially correlated over at least two solvation shells.
Explicit Water Models Affect the Specific Solvation and Dynamics of Unfolded Peptides While the Conformational Behavior and Flexibility of Folded Peptides Remain Intact.
It is concluded that the choice of water model may affect the dynamics of flexible parts of proteins that are solvent-exposed, and all water models should perform similarly for well-structured folded protein regions.
Comparison of simple potential functions for simulating liquid water
Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 °C and 1 atm using six of the simpler intermolecular potential functions for the water dimer: