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Representability problems for coarse-grained water potentials.

Margaret E Johnson¹, Teresa Head-Gordon, Ard A Louis

¹UCSF/UCB Joint Graduate Group in Bioengineering, University of California, Berkeley, California 94720, USA.

The Journal of Chemical Physics

|April 21, 2007

Summary

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Creating accurate coarse-grained potentials for water is challenging. Simple models can reproduce water

Area of Science:

Computational physics and chemistry
Soft matter and materials science
Statistical mechanics and thermodynamics

Background:

Developing accurate intermolecular potentials for molecular simulations requires balancing accuracy and computational cost.
Coarse-grained (CG) models offer a computationally efficient alternative to atomistic models but often struggle with thermodynamic accuracy.
The TIP4P-Ew model is a widely used rigid water model in molecular dynamics simulations.

Purpose of the Study:

To systematically derive coarse-grained isotropic pair potentials for water.
To assess the ability of these potentials to reproduce the structural and thermodynamic properties of the TIP4P-Ew water model across a range of state points.
To investigate the limitations of state-point dependent radially symmetric pair potentials in simultaneously capturing structural and thermodynamic properties.

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Main Methods:

Systematic derivation of coarse-grained isotropic pair potentials.
Targeting the accurate reproduction of the oxygen-oxygen radial distribution function (RDF) of TIP4P-Ew water.
Evaluation of thermodynamic properties including isothermal compressibility, virial pressure, and internal energy.

Main Results:

Derived effective potentials accurately reproduced the oxygen-oxygen RDF of TIP4P-Ew water over a broad range of densities (0.88–1.30 g/cm³) and temperatures (235–310 K).
These potentials correctly represented the isothermal compressibility of TIP4P-Ew water by construction.
Significant discrepancies were observed in other thermodynamic properties like virial pressure and internal energy, and thermodynamic anomalies were not accurately resolved.

Conclusions:

It is impossible to simultaneously represent both the pair structure and key equilibrium thermodynamic properties of water using state-point dependent radially symmetric pair potentials.
These representability issues are distinct from, though related to, transferability problems in coarse-grained modeling.
Despite thermodynamic inconsistencies, the derived state-point dependent potentials successfully generated structural and dynamical anomalies characteristic of water.