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Iterative integral equation methods for structural coarse-graining.

Marvin P Bernhardt1, Martin Hanke2, Nico F A van der Vegt1

  • 1Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, 64287 Darmstadt, Germany.

The Journal of Chemical Physics
|February 28, 2021
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Summary
This summary is machine-generated.

New iterative coarse-graining methods based on integral equation theory offer potential updates comparable to inverse Monte Carlo. These methods successfully coarse-grain molecules, like water, and model complex systems, including methanol.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Statistical Mechanics

Background:

  • Coarse-graining simplifies complex molecular systems for simulations.
  • Integral equation theory provides a framework for understanding molecular interactions.
  • Existing iterative methods like iterative Boltzmann inversion have limitations.

Purpose of the Study:

  • To evaluate and extend new Newton and Gauss-Newton methods for iterative coarse-graining.
  • To compare the quality of potential updates with established methods like inverse Monte Carlo.
  • To develop and validate models for coarse-grained systems, including bonded interactions and specific molecules.

Main Methods:

  • Development and application of Newton and Gauss-Newton iterative methods.
  • Utilizing integral equation theory to calculate potential updates from radial distribution functions.
  • Demonstration on coarse-graining water to single beads.
  • Extension to systems with coarse-grained bonded interactions.
  • Application of constrained Gauss-Newton method for methanol modeling.

Main Results:

  • The new methods provide potential updates of quality comparable to inverse Monte Carlo.
  • Successful coarse-graining of water molecules into single beads.
  • Demonstrated convergence behavior for systems with coarse-grained bonded interactions.
  • Derived a single bead methanol model matching atomistic osmotic pressure.
  • Implementation provided for the open-source VOTCA package.

Conclusions:

  • Newton and Gauss-Newton methods offer a powerful and accurate approach to iterative coarse-graining.
  • These methods are versatile, applicable to various systems including those with bonded interactions.
  • The developed models accurately represent the behavior of coarse-grained systems.
  • Open-source implementation facilitates wider adoption and further research.