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The multiscale coarse-graining method. VI. Implementation of three-body coarse-grained potentials.

Luca Larini¹, Lanyuan Lu, Gregory A Voth

¹Department of Chemistry and Center for Biophysical Modeling and Simulation, University of Utah, 315 S 1400 E, Salt Lake City, Utah 84112, USA.

The Journal of Chemical Physics

|May 6, 2010

Summary

This study introduces an enhanced multiscale coarse-graining method to develop accurate coarse-grained water models. Incorporating three-body potentials significantly improves results compared to traditional two-body approximations for computational efficiency.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Published on: April 12, 2019

Area of Science:

Computational chemistry
Molecular modeling
Materials science

Background:

Developing computationally efficient molecular models is crucial for simulating large systems.
Traditional coarse-grained potentials often rely on pairwise approximations, limiting accuracy.
Accurate coarse-grained models are needed for simulating complex systems like water.

Purpose of the Study:

To extend the multiscale coarse-graining technique for parameterizing force fields.
To investigate the impact of including three-body potentials in coarse-grained models.
To develop accurate one-site coarse-grained water models.

Main Methods:

Extension of the multiscale coarse-graining (MCG) technique.
Parameterization of two-body and three-body force fields from atomistic configurations.
Application to develop one-site coarse-grained water models.

Main Results:

The extended MCG technique successfully parameterizes two- and three-body force fields.
Explicit three-body potentials significantly improve accuracy over two-body approximations.
Accurate one-site coarse-grained water models were developed.

Conclusions:

The proposed method provides a reliable approach for building accurate coarse-grained potentials.
Inclusion of three-body terms is essential for improving the predictive power of coarse-grained models.
This work advances the development of efficient and accurate molecular simulation techniques.