請注意 : 如果想要引用此帖的任何內容，請一定要在文章裏加著此帖後面所註明的reference，如有違者必須自行負上有關智慧財產權法的全部責任及法律責任。
The force field is the engine of molecular dynamics simulation. The force field contains the necessary building blocks for the calculations of energy and force:
1、A list of atom types.
2、A list of atomic charges (if not included in the atom-type information).
3、Atom-typing rules.
4、Functional forms for the components of the energy expression.
5、Parameters for the function terms.
6、For some forcefields, rules for generating parameters that have not been explicitly defined.
7、For some forcefields, a defined way of assigning functional forms and parameters.
8、This total "package" for the empirical fit to the potential energy surface is the forcefield.
9、Coordinates, terms, functional forms
The definitions of common potential terms in major force fields are list in Table clearly. [1-4]
[1] Weiner, S. J.; Kollman, P. A.; Nguyen, D. T.; Case, D. A. J. Comp. Chem., 1986, 7,230.
[2] Wiberg, K. B.; Murcko, M. A., J. Am. Chem. Soc. 1989, 111, 4821.
[3] Williams, D. E., J. Phys. Chem. 1966, 45, 3370.
[4] Wilson, E. B.; Decius, J. C.; Cross, P. C. Molecular Vibrations, Dover,New York, 1980.
