Information

Official site

http://www.cenav.org/abinit-mp-open_ver-1-rev-22/

License

If you are interested, please contact Rikkyo University Yuushi Mochizuki (fullmoon -at- rikkyo.ac.jp) (Please convert -at- to @)

Availability

Intel IA64, Fujitsu FX&OFP, Windows, NEC SX(ongoing)

Core Developers

Yuji Mochizuki *(Rikkyo University),
Tatsuya Nakano (NIH),
Kota Sakakura (FOCUS),
Yoshio Okiyama (NIH),
Hiromasa Watanabe (HPC SYSTEMS),
Koichiro Kato (Kyushu University),
Naoki Watanabe (MHIR),
Yoshinobu Akinaga (VINAS),
Shinya Sato (NEC Solution Innovators),
Jun-ichi Yamamoto (NEC Solution Innovators),
Katsumi Yamashita(former NEC Soft),
Tadashi Murase (former NEC Soft),
Takeshi Ishikawa (Kagoshima University),
Yuto Komeiji (AIST),
Yuji Kato (former Rikkyo University),
Takashi Tsukamoto (MHIR),
Hirotoshi Mori (Chuo University),
Koji Okuwaki (Rikkyo University),
Shigenori Tanaka (Kobe University),
Akifumi Kato (Scorpion Tech),
Chiduru Watanabe (RIKEN),
Kaori Fukuzawa** (Hoshi University),
(*Director of ABINIT-MP development / **Director of BioStation Viewer development)

Target substance/model

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), Force (HF, MP2), Electron density (HF, MP2)

Methodology

Fragment Molecular Orbit (FMO) method (up to four objects expansions)

Related keywords
Document

S. Tanaka, Y. Mochizuki, Y. Komeiji, Y. Okiyama, and K. Fukuzawa, Phys. Chem. Chem. Phys. 16 (2014) 10310-10344.

Other

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).