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Modeling diffusive dynamics in adaptive resolution simulation of liquid water.

Silvina Matysiak1, Cecilia Clementi, Matej Praprotnik

  • 1Department of Chemistry, Rice University, Houston, Texas 77005, USA.

The Journal of Chemical Physics
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This study introduces a novel method for molecular dynamics (MD) simulations of water, enabling seamless transitions between coarse-grained and all-atom resolutions. This adaptive resolution approach accurately captures water

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Area of Science:

  • Computational chemistry
  • Physical chemistry
  • Materials science

Background:

  • Molecular dynamics (MD) simulations are crucial for understanding liquid water properties.
  • Coarse-grained (CG) models offer computational efficiency but often lack accuracy in dynamics.
  • Adaptive Resolution Scheme (AdResS) allows for dynamic switching between CG and all-atom (AA) representations.

Purpose of the Study:

  • To develop and validate a dual-resolution MD simulation methodology for liquid water using AdResS.
  • To identify an accurate CG water model suitable for AdResS simulations.
  • To ensure consistent dynamical properties across different resolutions.

Main Methods:

  • Employed the Adaptive Resolution Scheme (AdResS) for dual-resolution MD simulations of water.
  • Evaluated various CG water models for their ability to reproduce AA structural properties.
  • Developed a novel methodology to achieve consistent diffusion coefficients across resolutions.

Main Results:

  • The proposed AdResS methodology accurately reproduces structural properties like radial distribution functions.
  • The developed method successfully matches the diffusional dynamics between CG and AA representations.
  • Thermodynamical properties such as pressure and temperature are correctly described at ambient conditions.

Conclusions:

  • The AdResS approach with the optimized CG model provides a reliable dual-resolution simulation of liquid water.
  • This method overcomes the typical increase in diffusion constant observed in standard CG models.
  • Accurate structural, thermodynamical, and dynamical properties of water can be obtained efficiently.