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Optimal Scheme to Achieve Energy Conservation in Induced Dipole Models. | LitMetric

Optimal Scheme to Achieve Energy Conservation in Induced Dipole Models.

J Chem Theory Comput

Departments of Molecular Biology and Biochemistry, Chemical and Biomolecular Engineering, Materials Science and Engineering, and Biomedical Engineering, University of California, Irvine. Irvine, California 92697, United States.

Published: August 2023

AI Article Synopsis

  • Induced dipole models are useful for simulating electronic polarization in biochemical processes, but face challenges with energy conservation when using historical data for predictions.
  • The study identifies error outliers as the main problem for energy conservation and proposes a new scheme that leverages maximum relative errors to maintain energy balance.
  • This new approach includes multi-order extrapolation and an improved iteration process to efficiently manage historical data and correct outliers, showing that it can achieve energy convergence similar to point-charge models with fewer iterations.

Article Abstract

Induced dipole models have proven to be effective tools for simulating electronic polarization effects in biochemical processes, yet their potential has been constrained by energy conservation issue, particularly when historical data is utilized for dipole prediction. This study identifies error outliers as the primary factor causing this failure of energy conservation and proposes a comprehensive scheme to overcome this limitation. Leveraging maximum relative errors as a convergence metric, our data demonstrates that energy conservation can be upheld even when using historical information for dipole predictions. Our study introduces the multi-order extrapolation method to quicken induction iteration and optimize the use of historical data, while also developing the preconditioned conjugate gradient with local iterations to refine the iteration process and effectively remove error outliers. This scheme further incorporates a "peek" step via Jacobi under-relaxation for optimal performance. Simulation evidence suggests that our proposed scheme can achieve energy convergence akin to that of point-charge models within a limited number of iterations, thus promising significant improvements in efficiency and accuracy.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10434752PMC
http://dx.doi.org/10.1021/acs.jctc.3c00226DOI Listing

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