[CPMD-list] How to make a bond broken by force?

[Yang Zhenyu]

 Dear CPMD users:

	 I meet a tough problem. I want to know how much forces needed to broken a covalent bond by CPMD(actually,I don't whether CPMD can solve this problem). So I imagine that one atom is fixed and I move the other atom along the bond by a small step, then constrain it. Now I can calculate the force on the constraint(is this right?). And I move the atom step by step until the bond broken, maybe I can get a max force which is considered as the force breaking the bond. Is this a right way to solve it?
 
     Any suggestions will be appreciated!

 				

¡¡¡¡¡¡¡¡¡¡¡¡¡¡
¡¡Best Regards

¡¡Yang Zhenyu				
  State Key Laboratory of Nonlinear Mechanics (LNM)
  Institute of Mechanics, Chinese Academy of Sciences
  No.15 Beisihuanxi Road
  Beijing 100080, P. R. China
  FAX: 010-62579511
¡¡yangzy at lnm.imech.ac.cn
¡¡2005-12-21