Kazuya Ishimura (Institute for Molecular Science),
Proteins, DNA/RNA, biopolymers, composites of low molecular weight organic compounds, and molecular aggregates
|Physical quantities that can be computed||
Total energy, energy gradient, Mulliken population, interaction energy between fragments, pair interaction energy (PIE) and its decomposition (PIEDA), electron density distribution (output as a cube file), solvation free energy, and electron excitation energy calculated using continuous dielectric models
Fragment molecular orbital (FMO) method
Parallel computing by MPI is supported (an interface DDI provided by GAMESS developers is used as a rapper).
The system is divided into small fragments; ab initio MO calculation is performed on fragment pairs; the results are then used to compute the properties of the entire systems. Calculation time is more or less proportional to the system size.