Distributed parallel processing by using the object-oriented technology in ProteinDF program for all-electron calculations on proteins

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.

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