[CP2K:590] Re: lagrangian multipliers

[Teodoro Laino]

Hi,

in the example you posted you've 1 constraint and in the lagrangian  
multipliers file you will find one number for SHAKE and
one for RATTLE... maybe I didn't understand your question but to me  
looks ok..

Regarding the thermostat.. The region MASSIVE does not work with  
constraints.
CP2K should print a clear message about that. Don't you get the error  
message?

Teo

On 16 Jan 2008, at 17:33, xiaoliang wrote:

> Actually the distance between two centers of mass are fixed. In the
> *.LagrangeMultLog file, Rattle and Shake lagrange multiplier are both
> printed out.
> like:
>
> Shake  Lagrangian Multipliers:             2.798220972
> Rattle Lagrangian Multipliers:            -2.890137362
>
> Other question is that when I run constrained MD, it seems that the
> REGION in THERMOSTAT section can not be set to MASSIVE.

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