| 摘要 |
A system and a method for combining multi-scale simulations are provided to combine/apply QM and MM according to the applied system by developing a general QM/MM combining algorithm irrespective of predetermined QM/MM methodology. An input device receives QM/MM method selection, a molecular structure of whole system, and the molecular structure of a cluster. An operator calculates based on input data of the input device. An output device outputs a position of a molecule in the whole system, and the molecular and electric structure in a cluster area as a calculation result of the operator. The operator comprises a cluster area selector(101), a link molecule generator(103) joining the QM and the MM, a QM/MM energy and power calculator(104), a molecular energy and power calculator(105), and a structure optimizing module(106) finding the molecular structure minimizing whole energy.
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