Interaction energy calculation system, method and program
AssigneesJapan AS Represented By Director General of Natonal Institute of Health Science, Rikkyo Gakuin, Mizuho Information & Research Institute, Inc.
InventorsTatsuya Nakano, Yuji Mochizuki, Kaori Fukuzawa
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Abstract
A system computes the interaction energy between a plurality of fragments in a calculation object substance according to the fragment molecular orbital method. The energy of each fragment, the two-body interaction energy of each dimer including two fragments, and the three-body interaction energy of each trimer including three fragments are calculated. The two-body interaction energy of each dimer is corrected by adding, to the two-body interaction energy of the dimer, the contribution of the dimer in the three-body interaction energy of the trimer that includes the dimer.
Claims11
An interaction energy calculation system comprising a control unit for calculating inter-fragment interaction energies between a plurality of fragments in a calculation object substance by a fragment molecular orbital method,
- wherein the control unit includes:
- a first calculation section for calculating the energy of each of the fragments,
- a second calculation section for calculating the two-body interaction energy of each of a plurality of dimers, each of the dimers including two of the fragments,
- a third calculation section for calculating the three-body interaction energy of each of a plurality of trimers, each of the trimers including three of the fragments, and
- a correction section for correcting the two-body interaction energy, wherein, for each dimer, the correction section adds, to the two-body interaction energy of the dimer, contribution of the dimer in the three-body interaction energy of the trimer including the dimer, thereby correcting the two-body interaction energy of the dimer, and calculates the corrected two-body interaction energy as inter-fragment interaction energy in the dimer.
A method for calculating inter-fragment interaction energies between a plurality of fragments in a calculation object substance by a fragment molecular orbital method, the method comprising:
- a first calculation stage for calculating the energy of each of the fragments,
- a second calculation stage for calculating the two-body interaction energy of each of a plurality of dimers, each of the dimers including two of the fragments,
- a third calculation stage for calculating the three-body interaction energy of each of a plurality of trimers, each of the trimers including three of the fragments, and
- a correction stage for correcting the two-body interaction energy, wherein, for each dimer, the correction stage adds, to the two-body interaction energy of the dimer, contribution of the dimer in the three-body interaction energy of the trimer including the dimer, thereby correcting the two-body interaction energy of the dimer, and calculates the corrected two-body interaction energy as inter-fragment interaction energy in the dimer.
A non-transitory computer-readable recording medium storing a program for calculating inter-fragment interaction energies between a plurality of fragments by using a calculating system that includes a control section for calculating inter-fragment interaction energies between a plurality of fragments in a calculation object substance by a fragment molecular orbital method,
- wherein, when the program is executed, the computer-readable recording medium causes the control section to function as:
- a first calculation section for calculating the energy of each of the fragments,
- a second calculation section for calculating the two-body interaction energy of each of a plurality of dimers, each of the dimers including two of the fragments,
- a third calculation section for calculating the three-body interaction energy of each of a plurality of trimers, each of the trimers including three of the fragments, and
- a correction section for correcting the two-body interaction energy, wherein, for each dimer, the correction section adds, to the two-body interaction energy of the dimer, contribution of the dimer in the three-body interaction energy of the trimer including the dimer, thereby correcting the two-body interaction energy of the dimer, and calculates the corrected two-body interaction energy as inter-fragment interaction energy in the dimer.
Dependencies are inferred from the claim text.