[CPMD-list] (no subject)

[Juerg Hutter]

Hi

you get the Lagrange multiplier for the constraint in
the file CONSTRAINT. To calculate the constraint force on the
atoms you need the Lagrange multiplier (=constraint force)
and the definition of the constraint.
See also the mailing list archive (search for constraint).

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Fri, 30 Mar 2007, davidofkozlowski wrote:

> Dear all,
>
>
> How can i get the constraint force during a CPMD simulation including
> a DIFFER constraint ?
>
>
> Best regards
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>