Back to the main page of this manual | Input reference of CP2K version 8.1 |
CP2K_INPUT /
FORCE_EVAL /
SUBSYS /
COLVAR /
COMBINE_COLVAR /
COLVAR /
HBP
ATOMS {Integer} {Integer} {Integer} |
|
Specifies the indexes of atoms/points defining the bond (Od, H, Oa). | |
This keyword can be repeated and it expects precisely 3 integers. | |
Alias names for this keyword: POINTS |
NPOINTS {Integer} |
|
The number of points in the path | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
-1 |
RCUT {Real} |
|
Parameter used for computing the cutoff radius for searching the wannier centres around an atom | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.80028518E-001 |
|
Default unit:
[angstrom]
|
SHIFT {Real} |
|
Parameter used for shifting each term in the sum | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.00000000E-001 |
Back to the main page of this manual or the CP2K home page | (Last update: 14.12.2021) |