LAUSR.org creates dashboard-style pages of related content for over 1.5 million academic articles. Sign Up to like articles & get recommendations!

Coarse-Grained Water Model Development for Accurate Dynamics and Structure Prediction

Photo by a2eorigins from unsplash

Several coarse-graining (CG) methods have been combined to develop a CG model of water capable of the accurate prediction of structure and dynamics properties. The multiscale coarse-graining (MS-CG) method based… Click to show full abstract

Several coarse-graining (CG) methods have been combined to develop a CG model of water capable of the accurate prediction of structure and dynamics properties. The multiscale coarse-graining (MS-CG) method based on force matching and the PDF-based coarse-graining method were used for accurate dynamics prediction. The iterative Boltzmann inversion (IBI) method was added for accurate structure representation. The approach is applied to bulk water, and the results show close reproduction of the CG structure when compared with the reference atomistic data. The combination of MS-CG and IBI methods facilitates the development of CG force fields at different temperatures based on a single MS-CG coarse-graining procedure. The dynamic properties of the CG water model closely match those obtained from the reference atomistic system. The general application of this approach to any existing coarse-graining methods is discussed.

Keywords: coarse graining; structure; water; prediction; accurate dynamics

Journal Title: ACS Omega
Year Published: 2022

Link to full text (if available)


Share on Social Media:                               Sign Up to like & get
recommendations!

Related content

More Information              News              Social Media              Video              Recommended



                Click one of the above tabs to view related content.