Mismatch of coordination number calculated using PLUMED for metadynamics for CP2K

[Aditya Goyal]

Dear All,

I'm using PLUMED version 2.6.1 with Cp2K 8.2 for metadynamics calculations. I'm using the coordination number of carbons atoms with all hydrogen atoms in an acetone molecule as a collective variable. I have used R_O = 1.5 , D_O= 0 ,  n=6 & m=12 , for defining coordination  number parameters for in-built equation:  

                                                                   

I have 6 C-H distances for Carbon1 (rij): 1.145,  1.117, 1.099, 3.357, 2.951, 3.409

and 6 C-H bond distances for carbon2 (rij): 1.148, 1.134, 1.122, 3.485, 3.231, 2.952

 

By manual calculation,  sij =  5.3 

But PLUMED calculations with metadynamics have printed sij = 11.9999 (An absurd value, as it is equivalent to coordination with all H atoms in the system). 

I have attached plumed.dat file , COLVAR and coordinate files.

Can someone clarify this ambiguity in the values of coordination numbers? 

Regards

Aditya