Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations

作者：Koester Andreas; Spura Thomas; Rutkai Gabor; Kessler Jan; Wiebeler Hendrik; Vrabec Jadran; Kuehne Thomas D

来源：Journal of Computational Chemistry, 2016, 37(19): 1828-1838.

DOI：10.1002/jcc.24398

• liquid water
• force matching
• ab initio
• molecular dynamics
• Monte Carlo

The accuracy of water models derived from ab initio molecular dynamics simulations by means on an improved force-matching scheme is assessed for various thermodynamic, transport, and structural properties. It is found that although the resulting force-matched water models are typically less accurate than fully empirical force fields in predicting thermodynamic properties, they are nevertheless much more accurate than generally appreciated in reproducing the structure of liquid water and in fact superseding most of the commonly used empirical water models. This development demonstrates the feasibility to routinely parametrize computationally efficient yet predictive potential energy functions based on accurate ab initio molecular dynamics simulations for a large variety of different systems.

• 出版日期2016-7-15