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通常可采用分子力学计算来得到有机分子的优势构象,但平常使用分子力学程序,由优化分子的构象得到的优化能,往往并不是分子的最低能量,而与分子的最初输入构象有关,是分子的初始输入构象附近的极小值,这给实际应用带来了困难.目前较为常规的求分子最优几何构象的方法是统计方法(Monte Carlo方法),通过模拟退火(The Simulated Annealing)来处理.开始“温度”较高的分子位于能量较高的位置上,这时分子的构象处于少数几个极小区
Molecular mechanics calculations can often be used to derive the dominant conformation of an organic molecule. However, molecular mechanics programs are usually used. The optimal energy obtained from the conformation of an optimized molecule is not always the lowest energy of the molecule, but rather the initial input conformation of the molecule. Of the initial input conformation, which has caused difficulties in practical applications.At present, the more conventional method of finding the optimal geometrical conformation of a molecule is the Monte Carlo method, which is processed by Simulated Annealing The molecule that begins with a “temperature” is located at a higher energy level, and the conformation of the molecule is in the few polar regions