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分子力学(简称MM)是近年来化学家常用的一种计算方法。与量子力学从头计算和半经验方法相比,用分子力学处理大分子可以大大节省计算时间,而且,在大多数情况下,用分子力学方法计算得到的分子几何构型参数与实验值之间的差值可在实验误差范围之内。所以,分子力学是研究生物化学体系的有效和可行的手段。分子力学的核心是分子力场。本文介绍了分子力场的量子力学背景、分子力场和光谱力场之间的关系。分子力场的一般形式、分子力场参数的确定、几类常见的分子力场,并对量子力场的确定、分子力场发展的最新动态以及位能函数的重要性和作用进行了讨论。
Molecular mechanics (referred to as MM) is a commonly used method of calculation by chemists in recent years. Compared with ab initio and semi-empirical methods in quantum mechanics, molecular mechanics can greatly reduce computational time, and in most cases, The difference can be within the experimental error range. Therefore, molecular mechanics is an effective and feasible way to study biochemical system. The core of molecular mechanics is the molecular force field. This paper introduces the relationship between the quantum mechanical background, the molecular force field and the spectral force field of molecular force field. The general form of molecular force field, the determination of molecular force field parameters, several common molecular force fields, and the discussion of the determination of quantum force field, the latest development of molecular force field and the importance and function of the potential energy function are discussed.