[CP2K:1117] Re: Fixing all internal motion

Teodoro Laino teodor... at gmail.com
Tue Jun 17 19:01:41 CEST 2008


Hi Axel,

you're absolutely right. That would be the way to go and at the  
moment is not implemented in cp2k.

Cheers
Teo

On 17 Jun 2008, at 15:58, Axel wrote:

>
> to the best of my knowledge, this is not (yet) possible in cp2k,
> but i may be wrong (there is a _lot_ of code in cp2k...)
>
> using a large number of individual constraints will become
> quite time consuming and may get you into convergence problems.

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