[CPMD-list] help!

[Juerg Hutter]

Hi

could you send us your input file? This would
greatly help us to locate the problem.
Thank you.

Juerg

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Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Mon, 21 Jul 2003, Rongjian Sa wrote:

> 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
>