[CP2K-user] constraint the center-of-mass motion in slab-water system

[冬tyler]

Dear user,

Recently, I read a paper, as follows, that refers to a methods constraint 
centroid move. [image: 捕获.PNG]
By searching in our groups, I try to write an input file and the main 
sections are present as follows. I want to appoint a fixed point, which is 
the center position of the slab water. And then the second point is the 
center position of each MD simulation frame (for simplicity, I only 
specified the center of all O atoms). finally, by the &CONSTRAINT section, 
I set the TARGET 0.0 for constraint the two center position points. 

However, when I observed the result after the cp2k simulation, the organic 
over the slab keep still, and the slab water overall sways at the initial 
time. So I have two questions.

1.At first, whether these input keywords to constraint the center of the 
mass movement is suitable for the presentation of the paper or not?
2.why the organic keep still and How to modify the input file?

  &COLVAR
          &DISTANCE
                  POINTS 1 2
                  &POINT
                          TYPE FIX_POINT
                          XYZ 7.771518707275391 7.5088348388671875 
5.639843463897705
                  &END POINT
                  &POINT
                          TYPE GEO_CENTER
                          ATOMS 3 6 9 12 15 18 21 24 27 30
                          ATOMS 33 36 39 42 45 48 51 54 57 60
                          ATOMS .......
                          ATOMS 273 276 279 282 285 288
                  &END POINT
          &END DISTANCE
  &END COLVAR

&CONSTRAINT
         &COLLECTIVE
                 COLVAR 1
                 INTERMOLECULAR TRUE
                 TARGET 0.0
                 &RESTRAINT
                         K [hartree*bohr^-2] 1
                 &END RESTRAINT
         &END COLLECTIVE
 &END CONSTRAINT
[image: 1.PNG]
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