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.