ArticleEntropy (Basel, Switzerland)2025
Information-Theoretic Analysis of Selected Water Force Fields: From Molecular Clusters to Bulk Properties.
Article in Entropy (Basel, Switzerland), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
We present a comprehensive information-theoretic evaluation of three widely used rigid water models (TIP3P, SPC, and SPC/ε) through systematic analysis of water clusters ranging from single molecules to 11-molecule aggregates. Five fundamental descriptors-Shannon entropy, Fisher information, disequilibrium, LMC complexity, and Fisher-Shannon complexity-were calculated in both position and momentum spaces to quantify electronic delocalizability, localization, uniformity, and structural sophistication. Clusters containing 1, 3, 5, 7, 9, and 11 molecules (denoted 1 M, 3 M, 5 M, 7 M, 9 M, and 11 M) were selected to balance computational tractability with representative scaling behavior. Molecular dynamics simulations validated the force fields against experimental bulk properties (density, dielectric constant, self-diffusion coefficient), while statistical analysis using Shapiro-Wilk normality tests and Student's
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