Constraints in geometry optimization

[Marcella Iannuzzi]

Dear Jim,

in geo_opt constraint cannot be applied by means of CVs, but you could 
apply restraints.
regards
Marcella


On Tuesday, April 17, 2018 at 11:10:49 AM UTC+2, meie... at gmail.com wrote:
>
> Dear CP2K Users, 
>
> I have a problem concerning geometry optimization and distance 
> constraints. I defined distance constraints between some atoms in my 
> simulation and using MD everything works fine. However if I run the same 
> system using GEO_OPT the constraints are ignored. 
>
> Is this expected behaviour or am I doing something wrong? Should the 
> constraints work fine in a GEO_OPT ? 
>
> For my input code concerning constraints: 
>
>
> motion section.... 
>
> &CONSTRAINT 
>     CONSTRAINT_INIT TRUE 
>     &COLLECTIVE 
>       COLVAR 1 
>       INTERMOLECULAR 
>       TARGET [angstrom] 2.0 
>     &END COLLECTIVE 
>     &LAGRANGE_MULTIPLIERS 
>       COMMON_ITERATION_LEVELS 1 
>     &END 
>
> &END CONSTRAINT 
>
>
>
>
> subsys section..... 
>
>      &COLVAR 
>       &DISTANCE 
>         ATOMS 597 182 
>       &END DISTANCE 
>       &PRINT 
>       &END 
>      &END COLVAR 
>
>
> Greetings, 
>
> Jim 
>
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