Thermodynamics and Energy Technology, Department of Mechanical Engineering, University of Paderborn, Warburger Str. 100, Paderborn, D-33098, Germany.
Dynamics of Condensed Matter, Department of Chemistry, University of Paderborn, Warburger Str. 100, Paderborn, D-33098, Germany.
J Comput Chem. 2016 Jul 15;37(19):1828-38. doi: 10.1002/jcc.24398. Epub 2016 May 27.
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.
采用改进的力匹配方案从从头分子动力学模拟得出的水模型的准确性，针对各种热力学、输运和结构性质进行了评估。结果表明，尽管由此产生的力匹配水模型在预测热力学性质方面通常不如完全经验力场准确，但它们在再现液态水的结构方面的准确性却超出了普遍的认识，实际上超过了大多数常用的经验水模型。这一发展证明了基于准确的从头分子动力学模拟，针对各种不同系统，常规参数化计算效率高但具有预测能力的势能函数的可行性。© 2016 年 Wiley 期刊出版公司
