If you are interested, please contact Rikkyo University Yuushi Mochizuki (fullmoon -at- rikkyo.ac.jp) (Please convert -at- to @)
Intel IA64, Fujitsu FX&OFP, Windows, NEC SX(ongoing)
Yuji Mochizuki *(Rikkyo University),
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)
Fragment Molecular Orbit (FMO) method (up to four objects expansions)
S. Tanaka, Y. Mochizuki, Y. Komeiji, Y. Okiyama, and K. Fukuzawa, Phys. Chem. Chem. Phys. 16 (2014) 10310-10344.
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).