2001年10月
Distributed parallel processing by using the object-oriented technology in ProteinDF program for all-electron calculations on proteins
CHEMICAL PHYSICS LETTERS
- ,
- ,
- 巻
- 346
- 号
- 3-4
- 開始ページ
- 313
- 終了ページ
- 321
- 記述言語
- 英語
- 掲載種別
- DOI
- 10.1016/S0009-2614(01)00956-3
- 出版者・発行元
- ELSEVIER SCIENCE BV
To understand electronic properties and reactivities of proteins, we developed a molecular orbital (MO) program ProteinDF based on the density functional theory with Gaussian functions. By using it, we recently performed an all-electron calculation on a typical hemoprotein, cytochrome c. ProteinDF was coded by the object-oriented language C++ to construct the complex MO program for calculations on proteins with over a thousand orbitals. This program was parallelized for distributed parallel processing systems such as workstation clusters. In this Letter, we report parallelization methods by using the object-oriented technology in ProteinDF and their efficiency. (C) 2001 Elsevier Science B.V. All rights reserved.
- リンク情報
- ID情報
-
- DOI : 10.1016/S0009-2614(01)00956-3
- ISSN : 0009-2614
- Web of Science ID : WOS:000171507300019