基本情報
Last Update:2021/03/06
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GAMESS license
| 利用環境 | PC cluster |
|---|---|
| 開発者 | Kazuya Ishimura (Institute for Molecular Science), Michio Katouda (Institute for Molecular Science), Sigeru Nagase(Institute for Molecular Science), Dmitri G. Fedorov (National Institute of Advanced Industrial Science and Technology), Toyokazu Ishida (National Institute of Advanced Industrial Science and Technology), Masato Chiba (National Institute of Advanced Industrial Science and Technology), Takeshi Nagata (National Institute of Advanced Industrial Science and Technology), Hiroaki Umeda (Graduate School of Systems and Information Engineering, Tsukuba University), Kazuo Kitaura (Graduate School of System Informatics, Kobe University) |
| 対象となる物質・モデル | Proteins, DNA/RNA, biopolymers, composites of low molecular weight organic compounds, and molecular aggregates |
| 求められる物理量 | Total energy, energy gradient, Mulliken population, interaction energy between fragments, pair interaction energy (PIE) and its decomposition (PIEDA), electron density distribution (output as a cube file), solvation free energy, and electron excitation energy calculated using continuous dielectric models |
| 手法 | Fragment molecular orbital (FMO) method |
| 並列化対応 | Parallel computing by MPI is supported (an interface DDI provided by GAMESS developers is used as a rapper). |
| 関連アプリ | |
| 関連キーワード | |
| 文献 | D. G. Fedorov, K. Kitaura, J. Phys. Chem. A, 111, 6904-6914 (2007). |
| その他 | The system is divided into small fragments; ab initio MO calculation is performed on fragment pairs; the results are then used to compute the properties of the entire systems. Calculation time is more or less proportional to the system size. GAMESS: http://www.msg.chem.iastate.edu/gamess/ |