[CP2K:1324] Multiple constraint types

Laino Teodoro teodor... at gmail.com
Tue Sep 2 23:53:25 CEST 2008


Aaron,

On 2 Sep 2008, at 23:29, aarondesk wrote:

>
> I would like to constrain multiple atoms with multiple constraint
> types. For instance, one atoms frozen in xyz coordinates, while
> another atom frozen in x coordinates. The manual doesn't seem to
> indicate how to do this.
which manual??

if you talk about the input reference.. well.. that one is not a  
manual..
it's just a list of keywords with some minimal/basic explanation.
anyway the answer to your question is that:

&FIXED_ATOMS
&END

is a repeatable section. Use more of them, defining in each, the type  
of constraint you like.
cheers,
Teo

>
> Is this possible?
>
> Thank you,
>
> Aaron
> >




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