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Pethes, Comparison of water models for structure prediction, Journal of Molecular Liquids 433 (2025) 127975","publicationIDType":"doi","publicationIDNumber":"10.1016/j.molliq.2025.127975","publicationURL":"https://doi.org/10.1016/j.molliq.2025.127975"}],"keyword":{"keywordValue":"molecular dynamics simulations; water; potential models; structure;"},"author":[{"authorName":"Pethes, Ildikó","authorAffiliation":"HUN-REN Wigner Research Centre for Physics","authorIdentifierScheme":"ORCID","authorIdentifier":"0000-0002-1931-1584"},{"authorName":"Soczó, Bálint","authorAffiliation":"Budapest University of Technology and Economics","authorIdentifierScheme":"ORCID","authorIdentifier":"0009-0000-8150-1912"}],"grantNumber":[{"grantNumberAgency":"National Research, Development and Innovation Office (NKFIH, Hungary)","grantNumberValue":"K142429"},{"grantNumberAgency":"National Research, Development and Innovation Office (NKFIH, Hungary)","grantNumberValue":"EKÖP-24-1-BME-77"}],"datasetContact":{"datasetContactName":"Pethes, Ildikó","datasetContactAffiliation":"HUN-REN Wigner Research Centre for Physics","datasetContactEmail":"pethes.ildiko@wigner.hun-ren.hu"},"dsDescription":{"dsDescriptionValue":"Topology files and simulation result datasets of the related publication.\n\n\nDescribing 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 experimental results. In addition to some older models that are still popular today, new or re-parametrized classical models using effective pair-additive potentials that have appeared in recent years are examined.\nMolecular dynamics simulations were performed over a wide range of temperatures and the resulting trajectories were used to calculate the partial radial distribution functions. The total scattering structure factors were compared with data from neutron and X-ray diffraction experiments. 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