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Coarse-grained simulation of water: A comparative study and overview.

Sanjeet Kumar Singh1, Ali Noroozi1, Armand Soldera1

  • 1Department of Chemistry, Université de Sherbrooke, Sherbrooke, Quebec J1K2R1, Canada.

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Area of Science:

  • Computational chemistry and molecular dynamics simulations.
  • Development and application of coarse-grained (CG) force fields for condensed matter systems.

Background:

  • Simulating large atomistic systems with many water molecules over extended time scales remains computationally challenging.
  • Coarse-grained (CG) force fields offer a solution by reducing computational cost, enabling larger and longer simulations.
  • Existing CG water models have limitations compared to all-atom (AA) counterparts, necessitating comparative studies.

Purpose of the Study:

  • To conduct a comparative analysis of six distinct coarse-grained (CG) water models against all-atom (AA) simulations.
  • To evaluate the accuracy of these models in reproducing molecular structure, thermodynamic, and dynamic properties of bulk water.
  • To identify the most suitable CG water models for future large-scale simulations.

Main Methods:

  • Performed all-atom (AA) simulations using SPC/E and TIP4P force fields.
  • Utilized six CG water models: three MARTINI variants, one SPICA force field, and two Iterative Boltzmann Inversion (IBI) derived potentials (SPC/E-IBI, TIP4P-IBI).
  • Compared structural, thermodynamic (density, enthalpy of vaporization, heat capacity, compressibility), and dynamic (diffusion coefficient) properties.

Main Results:

  • IBI models (SPC/E-IBI, TIP4P-IBI) closely matched structural features of AA simulations.
  • SPICA and MARTINI models accurately predicted the number of water molecules in the first coordination shell.
  • SPICA and SPC/E models showed superior performance in predicting enthalpy of vaporization and isothermal compressibility, respectively. SPICA demonstrated excellent agreement with experimental diffusion coefficients.

Conclusions:

  • Coarse-grained models, particularly SPICA and IBI-derived potentials, offer viable alternatives to AA simulations for certain properties.
  • The choice of CG model depends on the specific properties of interest, with SPICA showing promise for dynamics and enthalpy.
  • This comparative study provides valuable insights for selecting appropriate CG water models for large-scale molecular simulations.