[CPMD-list] constraints...

[Jaakko Saukkoriipi]

Hi!

I have been calculating energy barriers for certain chemical reactions
using CPMD. This I have done simulating the system in different fixed
positions. Fixed bond distances are put to the input-file in angstroms. So
my question is: What is the unit of the Force that is given to the
CONSTRAINT file during simulation? Is it a.u./a.u. or a.u./å? I haven't
found the answer from the manual, so I would be highly appreciated if
someone can help me with this small problem.

Regards, Jaakko Saukkoriipi

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                          M.Sc.  Jaakko Saukkoriipi

        University of Oulu                      Rysätie 6 A 4
        PO-BOX 3000,                  or        FIN-90550 Oulu
        FIN-90014 University of Oulu            FINLAND
        FINLAND                                 050-5873322 (gsm)
        08-5531644 (work)
                          email: jaakko.saukkoriipi at oulu.fi
                          Department of Physical Chemistry
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