Constraints in geometry optimization

meierh... at gmail.com meierh... at gmail.com
Tue Apr 17 09:10:49 UTC 2018


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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