Applying Sprik constraint method to the coordination number

Marcella Iannuzzi marci... at
Sat Jan 16 08:50:31 UTC 2016

Dear Sal,

The COLVAR subsection is used also to define constraints.
Once the COLVAR is defined in &SUBSYS, use in &MOTION something like



        TARGET 5

        COLVAR 1




Kind regards

On Thursday, January 14, 2016 at 6:21:36 PM UTC+1, Sal wrote:
> Dear CP at K users,
> I'd appreciate if you can help me to set up constraint to the coordination 
> number of a specific atom.
> I know there is COLVAR defined for coordination number, but I don't want 
> to do free energy and metadynamics with DO_HILLS,....
> My aim is to prevent bonding of H atoms to a negatively charged particle.
> This can be done in CPMD  using "COORSP" (
> Thanks,
> Sal
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list