Comparison of water models for structure prediction (hdl:21.15109/ARP/NDWPXO)

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Comparison of water models for structure prediction

hdl:21.15109/ARP/NDWPXO

ARP

2025-06-03

1

Pethes, Ildikó; Soczó, Bálint, 2025, "Comparison of water models for structure prediction", https://hdl.handle.net/21.15109/ARP/NDWPXO, ARP, V1

Comparison of water models for structure prediction

hdl:21.15109/ARP/NDWPXO

Pethes, Ildikó (HUN-REN Wigner Research Centre for Physics)

Soczó, Bálint (Budapest University of Technology and Economics)

K142429

EKÖP-24-1-BME-77

ARP

Pethes, Ildikó

Némethné, Pethes Ildikó

2025-05-30

https://hdl.handle.net/21.15109/ARP/NDWPXO

Chemistry, Physics, molecular dynamics simulations; water; potential models; structure;

Topology files and simulation result datasets of the related publication. 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 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. Molecular 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. Our analysis indicates that models with more than four interaction sites, as well as flexible or polarizable models with higher computational requirements, do not provide a significant advantage in accurately describing the structure. On the other hand, recent three-site models have made considerable progress in this area, although the best agreement with experimental data over the entire temperature range was achieved with four-site, TIP4P-type models.

B. Soczó and I. Pethes, Comparison of water models for structure prediction, arxiv:2505.23446

10.48550/arXiv.2505.23446

B. Soczó and I. Pethes, Comparison of water models for structure prediction, arxiv:2505.23446

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