Information Last Update:2022/03/07
If you are interested, please contact Rikkyo University Yuji Mochizuki (fullmoon -at- rikkyo.ac.jp) (Please convert -at- to @)
Intel IA64, Fujitsu FX, Windows, NEC SX
|Core Developers||Yuji Mochizuki *(Rikkyo University), Tatsuya Nakano (NIH), Kota Sakakura (FOCUS), Hiromasa Watanabe (HPC SYSTEMS), Shinya Sato (NEC Solution Innovators), Koji Okuwaki (Rikkyo University) |
(*Director of ABINIT-MP development)
Proteins, Protein-Protein complexes, Protein-ligand complexes, Hydrated aggregates, Molecular solids, Crystal models (with band-gaps)
|Physical quantities that can be computed|
Energy (HF, MP2, MP3, CCSD(T)), Force (HF, MP2), Electron density (HF, MP2)
Fragment Molecular Orbit (FMO) method (up to four objects expansions)
“Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems”, S. Tanaka, Y. Mochizuki, Y. Komeiji, Y. Okiyama, K. Fukuzawa, Phys. Chem. Chem. Phys. 16 (2014) 10310-10344.
 “The ABINIT-MP Program”, Y. Mochizuki, T. Nakano, K. Sakakura, Y. Okiyama, H. Watanabe, K. Kato, Y. Akinaga, S. Sato, J. Yamamoto, K. Yamashita, T. Murase, T. Ishikawa, Y. Komeiji, Y. Kato, N. Watanabe, T. Tsukamoto, H. Mori, K. Okuwaki, S. Tanaka, A. Kato, C. Watanabe, K. Fukuzawa (pp.53-67) in “Recent Advances of the Fragment Molecular Orbital Method – Enhanced Performance and Applicability”, ed. by Y. Mochizuki, S. Tanaka, K. Fukuzawa, (2021, Springer, Singapore).
ABINIT-MP is a user-friendly FMO program (by which 4-body fragments can be computed), especially for in-house Linux/Intel servers under the standard MPI environment. Additionally, the associated graphical user-interface system, BioStation Viewer (on Windows) helps the preparation of input data including the tedious fragmentation setting and also assists intuitive understanding of the target system through the inter-fragment interaction energies (IFIEs).