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Assessing the accuracy of improved force‐matched water models derived from Ab initio molecular dynamics simulations
Author(s) -
Köster Andreas,
Spura Thomas,
Rutkai Gábor,
Kessler Jan,
Wiebeler Hendrik,
Vrabec Jadran,
Kühne Thomas D.
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24398
Subject(s) - ab initio , molecular dynamics , force field (fiction) , statistical physics , matching (statistics) , liquid water , water model , computer science , computational chemistry , chemistry , physics , thermodynamics , mathematics , artificial intelligence , quantum mechanics , statistics
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. © 2016 Wiley Periodicals, Inc.