Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model.

ABSTRACT: A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. An automated procedure, ForceBalance, is used to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimental data for a variety of liquid phase properties across a broad temperature range. The values reported here for the new AMOEBA14 water model represent a substantial improvement over the previous AMOEBA03 model. The AMOEBA14 model accurately predicts the temperature of maximum density and qualitatively matches the experimental density curve across temperatures from 249 to 373 K. Excellent agreement is observed for the AMOEBA14 model in comparison to experimental properties as a function of temperature, including the second virial coeffici

SUBMITTER: Laury ML 

PROVIDER: S-EPMC4772747 | biostudies-literature | 2015 Jul

REPOSITORIES: biostudies-literature