Back to the main page of this manual | Input reference of CP2K version 8.1 |
CP2K_INPUT /
FORCE_EVAL /
SUBSYS /
COLVAR /
COMBINE_COLVAR /
COLVAR /
ACID_HYDRONIUM_DISTANCE
HYDROGENS {Integer} ... |
|
Specifies indexes of atoms building the coordination variable. Hydrogens of the water molecules and of the carboxyl groups. | |
This keyword can be repeated and it expects a list of integers. |
LAMBDA {Real} |
|
Specifies the LAMBDA parameter carboxylic acid function. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.00000000E+001 |
|
Alias names for this keyword: LAMBDA |
NC {Real} |
|
Specifies the NC parameter in the cutoff function. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.60000000E-001 |
OXYGENS_ACID {Integer} ... |
|
Specifies indexes of atoms building the coordination variable. Oxygens of the carboxyl groups. | |
This keyword can be repeated and it expects a list of integers. |
OXYGENS_WATER {Integer} ... |
|
Specifies indexes of atoms building the coordination variable. Oxygens of the water molecules. | |
This keyword can be repeated and it expects a list of integers. |
PAOH {Integer} |
|
Sets the value of the numerator of the exponential factor in the coordination function: number of hydrogens per carboxyl group. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
6 |
PCUT {Integer} |
|
Sets the value of the numerator of the exponential factor in the cutoff function. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
6 |
PWOH {Integer} |
|
Sets the value of the numerator of the exponential factor in the coordination function: number of hydrogens per water molecule. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
8 |
QAOH {Integer} |
|
Sets the value of the denominator of the exponential factor in the coordination function: number of hydrogens per carboxyl group. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
14 |
QCUT {Integer} |
|
Sets the value of the denominator of the exponential factor in the cutoff function. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
12 |
QWOH {Integer} |
|
Sets the value of the denominator of the exponential factor in the coordination function: number of hydrogens per water molecule. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
16 |
RAOH {Real} |
|
Specify the rc parameter in the coordination function: number of hydrogens per carboxyl group. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.40000000E+000 |
|
Default unit:
[bohr]
|
RWOH {Real} |
|
Specify the rc parameter in the coordination function: number of hydrogens per water molecule. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.40000000E+000 |
|
Default unit:
[bohr]
|
Back to the main page of this manual or the CP2K home page | (Last update: 14.12.2021) |