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分子力学,又称为分子力场计算或张力计算,它利用经验力场计算来确定分子几何构型和构象。该法已经成为研究立体化学的重要手段,特别是对大分子的处理,远较量子化学计算方法优越。随着对分子结构研究的发展,它已成为与量子化学计算相平行的理论方法。目前国际上流行的分子力学方法虽有多种,但都基于这样一个基本思想,即应用光谱以及其它实验数据中总结出的经验力场(价力场或U-B力场等)结合分子间相互作用
Molecular mechanics, also known as molecular force field calculation or tension calculation, uses empirical field calculations to determine the molecular geometry and conformation. This method has become an important method for studying stereochemistry, especially for the treatment of macromolecules, which is far superior to quantum chemical calculation methods. With the development of molecular structure research, it has become a theoretical method parallel to quantum chemistry calculations. Although there are many kinds of molecular mechanics methods that are popular in the world at present, they are all based on the basic idea that the application of spectroscopy and other empirical data derived from experimental data (valence field or U-B force field, etc.) combined with the intermolecular interactions