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Investigating an efficient and accurate protocol for sampling structures from molecular dynamics simulations: a close look by different wavelet families

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Abstract

Molecular dynamics (MD) simulations are widely used to predict the behavior of molecular systems over time. However, one of the significant challenges of MD simulations is how to treat the thousands of configurations obtained from calculations, since the number of the quantum calculations (QM) required for evaluating electronic parameters is too high and, sometimes, computationally impracticable. Thus, an efficient and accurate sampling protocol is essential for combining classical MD and QM calculations. In this article, based on the OWSCA method, 93 wavelet signals were analyzed in order to further refine the method and identify the best wavelet family for [Fe(H2O)6]2+ and [Mn(H2O)6]2+ complexes in solution. Our results point out that the bior1.3 was the best wavelet; values closest to the experimental data were obtained for both studied systems.

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Acknowledgements

The authors wish to thank the Brazilian financial agencies Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq), Fundação de Amparo ao Ensino e Pesquisa de Minas Gerais (FAPEMIG), and Coordenação de Aperfeiçoamento de Pessoal de Nível Superior/Ministério da Defesa (CAPES/MD) for financial support, and the Federal University of Lavras (UFLA) and Minas Gerais State University (UEMG) for providing the physical infrastructure and work space. This work was also supported by excellence project FIM UHK.

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Authors and Affiliations

  1. Chemistry Department, Federal University of Lavras, Lavras, MG, 37200-000, Brazil

    Mateus A. Gonçalves, Elaine F. F. da Cunha & Teodorico C. Ramalho

  2. Minas Gerais State University, Divinópolis, MG, Brazil

    Arismar M. G. Júnior

  3. Department of Chemistry, Faculty of Science, University of Hradec Kralove, Hradec Kralove, Czech Republic

    Teodorico C. Ramalho

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  1. Mateus A. Gonçalves
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  3. Elaine F. F. da Cunha
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  4. Teodorico C. Ramalho
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Correspondence to Teodorico C. Ramalho.

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Gonçalves, M.A., Júnior, A.M.G., da Cunha, E.F.F. et al. Investigating an efficient and accurate protocol for sampling structures from molecular dynamics simulations: a close look by different wavelet families. Theor Chem Acc 140, 109 (2021). https://doi.org/10.1007/s00214-021-02816-y

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