Multiple constraint type in a single run

Matt W MattWa... at
Thu Mar 5 15:54:30 UTC 2015

See Ari's post here

On Thursday, March 5, 2015 at 3:43:49 PM UTC, Marco Caccin wrote:
> Dear all,
> This message is to point out a missing feature which I just found out. Let 
> me know if I'm wrong…
> In an input file, the (non-repeatable) section MOTION / CONSTRAINT / 
> FIXED_ATOMS only allows one specification of COMPONENTS_TO_FIX and LIST. It 
> is therefore impossible to completely fix a set of atoms (e.g., boundaries 
> of a system) and only one component of another set of atoms (e.g., the z 
> component of some molecule approaching a surface).
> Is there a know way to apply multiple constraints at the same time? If 
> not, is it on an implementation to do list?
> Cheers,
> Marco
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list