Comparison of water models for structure prediction
Bálint Soczó; Ildikó Pethes · 2025 · Journal of Molecular Liquids
WASTE classifies this as Negative / Null Result Report · AI classification, approximate
The study found no significant effect — useful as a negative control or null benchmark for your own design.
Abstract
Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations . Because of its unique properties, hundreds of attempts have been made to construct an ideal interaction potential model for water. In various studies, the models have been evaluated based on their ability to reproduce different properties of water. This work focuses on the atomic-scale structure in the liquid phase of water. Forty-four classical water potential models are compared to identify those that can accurately describe the structure in alignment with experim
Abstract by Bálint Soczó; Ildikó Pethes, Journal of Molecular Liquids (2025) — licensed CC BY 4.0.
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Metadata source: OpenAlex · DOI 10.1016/j.molliq.2025.127975