JOURNAL ARTICLE

Coarse-grained simulation of water: A comparative study and overview.

  • Published In: Journal of Chemical Physics, 2025, v. 162, n. 14. P. 1 1 of 3

  • Database: Academic Search Ultimate 2 of 3

  • Authored By: Singh, Sanjeet Kumar; Noroozi, Ali; Soldera, Armand 3 of 3

Abstract

This article focuses on a comparative molecular dynamics study of bulk water properties using six coarse-grained (CG) water models and two all-atom (AA) models. The CG models include three variants from the MARTINI force field, one from the SPICA force field, and two Iterative Boltzmann Inversion (IBI) derived potentials based on AA simulations with SPC/E and TIP4P force fields. Results show that IBI models best reproduce atomistic structural details, while the SPICA and MARTINI models better capture thermodynamic and dynamic properties, with SPICA notably matching experimental diffusion coefficients more closely than other CG and AA models. Overall, the SPICA force field emerges as the most balanced CG model for bulk water characterization, though machine-learned models like ML-BOP outperform all tested CG and AA models in accuracy.

Additional Information

  • Source:Journal of Chemical Physics. 2025/04, Vol. 162, Issue 14, p1
  • Document Type:Article
  • Subject Area:Environmental Sciences
  • Publication Date:2025
  • ISSN:0021-9606
  • DOI:10.1063/5.0249333
  • Accession Number:184474510
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