Method for searching for molecular stable structure, program for searching for molecular stable structure, and device for searching for molecular stable structure

A method for searching for a molecular stable structure, executed by a device comprising a processor, wherein the processor performs:

• a structural formula acquisition step of acquiring a structural formula of a compound;
• a first three-dimensional structure generation step of generating one or more three-dimensional structures in which internal coordinates of the structural formula are randomly set;
• a locally stable structure acquisition step of changing the internal coordinates of the three-dimensional structure to obtain a locally stable structure which is a structure with low energy;
• an energy acquisition step of obtaining internal coordinates of the locally stable structure and energy of the locally stable structure in the internal coordinates;
• an energy distribution function calculation step of calculating an energy distribution function which is a one-dimensional or multidimensional energy distribution function calculated for one or a plurality of internal coordinates constituting the compound and shows energy distribution of the locally stable structure with respect to the internal coordinates of the locally stable structure;
• a probability distribution function calculation step of calculating a probability distribution function of increasing a probability of low-energy internal coordinates from the energy distribution function;
• a second three-dimensional structure generation step of simultaneously changing one or more internal coordinates based on the probability distribution function and generating one or more three-dimensional structures using the determined internal coordinates;
• a repetition step of repeating, by using the three-dimensional structure generated in the second three-dimensional structure generation step, the locally stable structure acquisition step, the energy acquisition step, the energy distribution function calculation step, the probability distribution function calculation step, and the second three-dimensional structure generation step;
• and
• an output step of outputting, via a display, one or both of a plurality of the locally stable structures obtained in the locally stable structure acquisition step and a structure with lowest energy among the plurality of locally stable structures.