情報化学討論会・構造活性相関シンポジウム講演要旨集
第24回情報化学討論会
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一般講演
タンパク質全電子計算プログラムProteinDFの並列化 -オブジェクト指向技術による分散並列処理とその実行性能-
*吉廣 保佐藤 文俊柏木 浩
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会議録・要旨集 フリー

p. J34

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抄録
We have developed a molecular orbital (MO) program ProteinDF based on the density functional theory with Gaussian functions for all-electron calculations on proteins. By using it, we recently performed an all-electron calculation on a typical hemoprotein, cytochrome c. The program was coded by the object-oriented language C++ to construct the complex MO program for calculations on proteins with over thousand orbitals. This program was parallelized for distributed parallel processing systems such as workstation clusters. In this study, we report parallelization methods by using the object-oriented technology in ProteinDF and their efficiency.
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© 2001 日本化学会
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