[CP2K-user] Can RMSD be used as a constraint CV ?

[Adams ke]

Hello everyone:
    I am new to CP2K. Recently I've struggling to use thermodynamics 
intergration
technique to compute the free energy change of a system with RMSD as CV, 
following 
the lecture given by  Dr. Marcella Iannuzzi 
http://archer.ac.uk/training/course-material/2014/04/PMMP_UCL/Slides/cp2k_2.pdf
--------------------------------------------------   
&COLVAR
     &RMSD
       &FRAME
               COORD_FILE_NAME static.xyz
        &END 
     &END 
   &END COLVAR
---------------------------------------------------------
Then, the constraint section is:
--------------------------------------------------------
  &CONSTRAINT
        &COLLECTIVE
          COLVAR 1
          INTERMOLECULAR
          TARGET  2.0
        &END COLLECTIVE
    &END CONSTRAINT
----------------------------------------------------------------
*The error is :*
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subsys/molecule_kind_types.F:309 *
 *******************************************************************************

After checking the source code 
*                   subsys/molecule_kind_types.F, from line 256 to line 
309 *
I found  there  is no way for this to run at all, because RMSD is not 
implented as a case
in this subroutine, though many CVs have been implemented.
Link to the source code
https://github.com/cp2k/cp2k/blob/master/src/subsys/molecule_kind_types.F
Is there any way to get around this ?  I've been struggling for quite a 
while, any help would be much appreciated.

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