2019年11月
Force-field parametrization based on radial and energy distribution functions
Journal of Computational Chemistry
- ,
- ,
- ,
- 巻
- 40
- 号
- 29
- 開始ページ
- 2577
- 終了ページ
- 2585
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1002/jcc.26035
© 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc. We propose a novel force-field-parametrization procedure that fits the parameters of potential functions in a manner that the pair distribution function (DF) of molecules derived from candidate parameters can reproduce the given target DF. Conventionally, approaches to minimize the difference between the candidate and target DFs employ radial DFs (RDF). RDF itself has been reported to be insufficient for uniquely identifying the parameters of a molecule. To overcome the weakness, we introduce energy DF (EDF) as a target DF, which describes the distribution of the pairwise energy of molecules. We found that the EDF responds more sensitively to a small perturbation in the pairwise potential parameters and provides better fitting accuracy compared to that of RDF. These findings provide valuable insights into a wide range of coarse graining methods, which determine parameters using information obtained from a higher-level calculation than that of the developed force field. © 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc.
- リンク情報
- ID情報
-
- DOI : 10.1002/jcc.26035
- ISSN : 0192-8651
- PubMed ID : 31343749
- PubMed Central 記事ID : PMC6790663
- SCOPUS ID : 85072791962