Fragment molecular orbital

The FMO code is very efficiently parallelized utilising the generalized distributed data interface (GDDI) and hundreds of CPUs can be used with nearly perfect scaling.

In the FMO book published in 2009,[9] one can find 10 illustrated chapters written by the experts in the FMO development and applications, as well as a CDROM with annotated samples of input and output files, Facio modelling software and video tutorials (AppliGuide movies, showing mouse clicks) for treating difficult PDB files with Facio.

In 2005, an application of FMO to the calculation of the ground electronic state of photosynthetic protein with more than 20,000 atoms was distinguished with the best technical paper award at Supercomputing 2005.

A number of applications of FMO to biochemical problems has been published, for instance, to Drug design, quantitative structure-activity relationship (QSAR) as well as the studies of excited states and chemical reactions of biological systems.

The adaptive frozen orbital (AFO) treatment of the detached bonds was developed for FMO, making it possible to study solids, surfaces and nano systems, such as silicon nanowrires.

Among inorganic systems, silica-related materials (zeolites, mesoporous nanoparticles and silica surfaces) were studied with FMO, as well as ionic liquids and boron nitride ribbons.

Another graphical user interface Facio[30] developed by M. Suenaga has a very convenient specialised support of FMO (in addition to other features), with which an automatic fragmentation of molecular clusters, proteins, nucleotides, saccharides and any combination thereof (e.g., DNA and protein complexes in explicit solvent) can be done in a few minutes, and a manual fragmentation of solids and surfaces can be accomplished by clicking the bonds to be detached.