Hierarchical atom type definitions and extensible all-atom force fields (pages 653–664)
Zhao Jin, Chunwei Yang, Fenglei Cao, Feng Li, Zhifeng Jing, Long Chen, Zhe Shen, Liang Xin, Sijia Tong and Huai Sun
Article first published online: 5 NOV 2015 | DOI: 10.1002/jcc.24244
A hierarchical definition of atom type is proposed to solve the problem of “missing parameters”. The extensible atom type definitions make the force field extensible. Two general force fields are parameterized for some common organic molecules. Parameters are derived from ab initial data and experimental liquid data. Calculation results show good accuracy of the parameters.