[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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