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ABINIT-MP

  • Openness:2 ★★☆
  • Document quality:2 ★★☆
An application for quantum chemical calculation based on the fragment molecular orbital (FMO) method. This application can perform fast quantum chemical calculation of large molecules such as biopolymers, and includes graphical user interface (GUI) to help input-data preparation and analysis of simulation results. It also supports parallel computing from small clusters to massive parallel computers such as the Supercomputer Fugaku.

Information
Last Update:2022/03/07

Official site

http://www.cenav.org/abinit-mp-open_ver-2-rev-4/

License

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

Availability

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)
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, CCSD(T)), Force (HF, MP2), Electron density (HF, MP2)
Methodology

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

[1]“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.

[2] “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).
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).
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