Applying Sprik constraint method to the coordination number

[Marcella Iannuzzi]

Dear Sal,

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

   &CONSTRAINT

     &COLLECTIVE

        TARGET 5

        COLVAR 1

        INTERMOLECULAR

     &END

   &END


Kind regards
Marcella

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" (
> http://cpmd.org/downloadable-files/no-authentication/manual_v4_0_1.pdf)
>
> Thanks,
> Sal
>
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