It is proposed that in molecular mechanics calculation points belonging to various stable or meta-stable conformers are mixed up and form fractal structures in conformation space. The calculation results show the following two phenomena: (i) Two levels of structure with fractal feature were observed. Around the conformer without mirror symmetry, points belonging to the conformer and its enantiomer are mixed up and form the first level of fractal structure; on the boundary of the attractive basin of each attractor, points belonging to different attractors form the second level of fractal structure. (ii) The variation of molecular mechanics parameters will influence the structure and area of each attractive basin significantly. The above phenomena may become the basis of a new method for solving the troublesome multi-minimum-point problem in molecular mechanics calculation.
- Molecular mechanics calculation
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