[CPMD-list] help!

Rongjian Sa rjsa at mail.shcnc.ac.cn
Mon Jul 21 11:11:29 CEST 2003


Dear All:
I have found one problem when I used the constrained MD method in CPMD. 
My calculated system contain one ammonium and one benzene, and I attempted 
to use the  distance of nitrogen and benzene as my reaction coordinate. However, 
I have noticed the version 3.7 or the higher version occur in error message, while 
the 3.5 version can deal such question. Because my calculation is based on 3.7 
version, so I wonder if you can tell me how to modify it or which code should 
be replace by original 3.5 code?
Thank you!
Sincerely,
Rongjian 
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