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_SHELL
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:
1.00000000E+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:
9.00000000E-001 |
NH {Real} |
|
Specifies the NH parameter in the M function. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.20000000E+000 |
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 factorin the cutoff function. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
6 |
PM {Integer} |
|
Sets the value of the numerator of the exponential factor in the M function. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
8 |
POO {Integer} |
|
Sets the value of the numerator of the exponential factor in the coordination function: number of oxygens per water oxygen. | |
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 factorin the cutoff function. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
12 |
QM {Integer} |
|
Sets the value of the denominator of the exponential factor in the M function. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
16 |
QOO {Integer} |
|
Sets the value of the denominator of the exponential factor in the coordination function: number of oxygens per water oxygen. | |
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} |
|
Specifies 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]
|
ROO {Real} |
|
Specifies the rc parameter in the coordination function: number of oxygens per water oxygen. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.50000000E+000 |
|
Default unit:
[bohr]
|
RWOH {Real} |
|
Specifies 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]
|
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