Building Water Models Compatible with Charge Scaling Molecular Dynamics.

ABSTRACT: Charge scaling has proven to be an efficient way to account in a mean-field manner for electronic polarization by aqueous ions in force field molecular dynamics simulations. However, commonly used water models with dielectric constants over 50 are not consistent with this approach leading to "overscaling", i.e., generally too weak ion-ion interactions. Here, we build water models fully compatible with charge scaling, i.e., having the correct low-frequency dielectric constant of about 45. To this end, we employ advanced optimization and machine learning schemes in order to explore the vast parameter space of four-site water models efficiently. As an a priori unwarranted positive result, we find a sizable range of force field parameters that satisfy the above dielectric constant constraint p

SUBMITTER: Cruces Chamorro V 

PROVIDER: S-EPMC10945568 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature