| 摘要 |
<p>PROBLEM TO BE SOLVED: To provide an acquisition method of structure data or the like capable of efficiently acquiring data of a structure which may be frequently adopted in molecular kinetics calculation and in which a bonding state of a main calculation target molecule and a sub calculation target molecule is stable.SOLUTION: The acquisition method of the structure data is configured to acquire structure data of a bonding state between a main calculation target molecule and a sub calculation target molecule while using coordinate data which are obtained by molecular kinetics calculation of the main calculation target molecule, the sub calculation target molecule and a solvent molecule. The acquisition method of the structure data includes temporally averaging coordinate data of a plurality of times in the main calculation target molecule, the sub calculation target molecule and the solvent molecule obtained by the molecular kinetics calculation. The temporal averaging is performed on coordinate data of the main calculation target molecule, coordinate data of the sub calculation target molecule in a predetermined time domain and coordinate data of the solvent molecule having structural fluctuation approximately equal to structural fluctuation of the main calculation target molecule in the predetermined time domain.</p> |
