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分子模拟中的力场方法是用来精确计算分子结构和能量的计算方法 ,它通过原子核的位置来计算体系能量。最初的分子力场都是针对某一特定体系的 ,它们的许多参数要由观测数据拟合得到。当时要建立新的分子力场是十分困难的 ,因为实验归属振动谱带需要花费大量的时间。所以此后大多数工作者都致力于发展涵盖尽可能多体系的“求全”型分子力场 ,这种趋势一直延续至今。但是随着各个学科研究的不断深入 ,所需要研究的体系越来越复杂 ,要求的精度也越来越高。在保证相当精度的条件下 ,“求全”型的分子力场要想涵盖所有需要研究的体系常常是十分困难的事情。 2 0 0 3年问世的DirectForceField软件包能够便捷的建立针对某一特定分子体系 ,并且有相当精度的分子力场。它的出现为分子力场从“求全”转为向“求精”发展提供了可能。
The force field method used in molecular modeling is a computational method used to accurately calculate molecular structure and energy, which calculates the energy of the system through the location of the nucleus. The initial molecular force field is for a particular system, many of their parameters to be obtained from the observed data fitting. It was very difficult to establish a new molecular force field at that time because it took a lot of time to experimentally assign the vibrational band. Therefore, most workers are devoted to developing the force-seeking molecular sphere that covers as many systems as possible. This trend has continued to this day. However, with the continuous deepening of various subject researches, the systems to be studied are more and more complex, and the required accuracy is also getting higher and higher. It is often difficult to cover all the systems that need to be studied in order to ensure that the “complete” type of molecular force field is guaranteed to be fairly accurate. The DirectForceField software package, introduced in 2003, makes it easy to build a molecular force field for a particular molecular system and with reasonably accurate results. Its emergence has made it possible for the molecular force field to shift from “seeking truth from facts” to “refinement”.