| 摘要 |
A method for determining likely torsion values for each conformer in a plurality of conformers, each conformer having a plurality of particular chemical bond representations, said method comprising the steps: - associating with each conformer a plurality of internal coordinates, each of said internal coordinates having a plurality of characteristic values corresponding to each chemical bond representation in said conformer; - determining for each conformer, an energy difference level representing an incremental amount of potential energy above a first nominal energy value, said incremental amount of potential energy required to maintain each chemical bond representation at each of said plurality of characteristic values; - for each internal coordinate, for each characteristic value in said plurality of characteristic values, selecting a conformer having a corresponding minimum energy difference level, said corresponding energy difference level selected from said energy difference level computed for each conformer, to form a plurality of corresponding minimum energy difference levels; - for each characteristic value, determining a maximum energy difference value from among said plurality of corresponding minimum energy difference levels, to form a plurality of maximum energy difference values; - for each internal coordinate, selecting a plurality of likely values from said plurality of characteristic values, wherein said plurality of likely values in said internal coordinate correspond to a second nominal energy value from said corresponding maximum energy difference levels.
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