聚合物分子模拟中的力场

FORCE FIELD FOR MOLECULAR SIMULATIONS OF MACROMOLECULES

介绍了力场的基本原理及其发展史，综述了各种力埸的应用范围，说明了在分子模拟中要想得到可靠而又有意义的结果，一个好的力场是首要而基本的条件。在高分子模拟中有两个通用的力场，即Ｄｒｅｉｄｉｎｇ力场和Ｕｎｉ－ｖｅｒｓａｌ力场。Ｄｒｅｉｄｉｎｇ力场参数基于最简单的杂化原理；Ｕｎｉｖｅｒｓａｌ力场参数的设定基于元素、元素的杂化及其化合性的最基本的原则。并详细描述了Ｕｎｉｖｅｒｓａｌ力场的参数设定。

The general principles and the history of molecular mechanics in molecular simulations were summerized. Each force field had its own range. In order to obtain reliable and meaningful results, a good force field was essential. There are two generic force fields that are useful for modeling structures and dynamics of macromolecules. One is the DREIDING force field whose parameters are calculated based on simple hybridizations. The other is the UNIVERSAL force field where the force field parameters are estimated using general rules based on the element, its hybridization and its connectivity. Finally, describle in detail the parameters used in Universal force field.