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Related Experiment Video

Updated: May 26, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
10:28

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

A flexible model for water based on TIP4P/2005.

Miguel A González1, José L F Abascal

  • 1Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid, Spain.

The Journal of Chemical Physics
|December 16, 2011
PubMed
Summary

A new flexible water model, TIP4P/2005f, was developed by adding intramolecular flexibility to TIP4P/2005. This enhanced model accurately predicts infrared spectra and maintains performance for simulations requiring flexible water models.

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Last Updated: May 26, 2026

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Published on: April 12, 2019

Area of Science:

  • Computational Chemistry
  • Molecular Dynamics
  • Physical Chemistry

Background:

  • The TIP4P/2005 model is a widely used rigid water model.
  • Limitations exist in rigid models for certain molecular properties.
  • There is a need for flexible water models in molecular simulations.

Purpose of the Study:

  • To develop a flexible water model by incorporating intramolecular degrees of freedom into TIP4P/2005.
  • To improve the prediction of specific molecular properties and enable new calculations.
  • To create a flexible model that retains the strengths of its rigid predecessor.

Main Methods:

  • Introduced flexibility using Morse potential for bond stretching and harmonic term for angle bending.
  • Parametrized the model using infrared spectrum data of liquid water.
  • Adjusted the Lennard-Jones potential's sigma parameter for intermolecular interactions.

Main Results:

  • The new flexible model, TIP4P/2005f, was successfully developed.
  • Model parameters were fitted to reproduce infrared spectral peaks and average geometry.
  • Intermolecular interactions were minimally altered with a small change in sigma.

Conclusions:

  • TIP4P/2005f offers improved capabilities for simulating flexible water.
  • The model's predictions closely match those of TIP4P/2005.
  • TIP4P/2005f can be confidently used in simulations where a flexible water model is beneficial.