[CP2K-user] Problem of Collective Variables

[li bingxin]

Dear CP2K users,

Recently I am learning Metadynamics and setting collective variables in 
CP2K. Following the exercise 
(https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1), I also wanted to 
set the distance between plane and point as a collective variable in my 
simulation. The setting content is as follows:

    &COLVAR
       &DISTANCE_POINT_PLANE
         &POINT
           TYPE GEO_CENTER
           ATOMS 52
         &END
         &POINT
           TYPE GEO_CENTER
           ATOMS 56
         &END
         &POINT
           TYPE GEO_CENTER
           ATOMS 60
         &END
         &POINT
           TYPE GEO_CENTER
           ATOMS 308
         &END
          ATOMS_PLANE 1 2 3
          ATOM_POINT 4
          PBC .TRUE.
       &END DISTANCE_POINT_PLANE
    &END COLVAR

The first three points refer to the defined plane (the index corresponds to 
the atomic index in the xyz file). The last point is the point in this CV. 
However, once the simulation is running, from the colvar.metadynlog file, 
the distance between the plane and the point is a negative value (around 
-19 Angstrom). The absolute distance between the point and the plane is 
supposed to be 10 Angstrom. Part of the metadynlog file is:

      0.00000000    -19.42924      0.00000      0.00000      0.00000     
 0.00000
      0.50000000    -19.43199      0.00000      0.00000      0.00000     
 0.00000
      1.00000000    -19.43482      0.00000      0.00000      0.00000     
 0.00000
      1.50000000    -19.43771      0.00000      0.00000      0.00000     
 0.00000
      2.00000000    -19.44067      0.00000      0.00000      0.00000     
 0.00000
      2.50000000    -19.44370      0.00000      0.00000      0.00000     
 0.00000
      3.00000000    -19.44680      0.00000      0.00000      0.00000     
 0.00000
      3.50000000    -19.44997      0.00000      0.00000      0.00000     
 0.00000
      4.00000000    -19.45320      0.00000      0.00000      0.00000     
 0.00000

I have attached the the xyz file in this email. Could anyone please help me 
on this problem?

I am looking forward to your reply.

Best Regards,
Bingxin Li
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201125/e02c7d53/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: mgo_nacl.xyz
Type: chemical/x-xyz
Size: 15467 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201125/e02c7d53/attachment.xyz>