The CP2K project : input section COORDINATION

Section COORDINATION

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%SUBSYS%COLVAR%COMBINE_COLVAR%COLVAR%COORDINATION.

Section to define the coordination number as a collective variable. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

ATOMS_FROM
ATOMS_FROM {integer} {integer} ..
Specify indexes of atoms/points building the coordination variable.
This required keyword expects a list of integers, and may repeat
variants: POINTS_FROM
ATOMS_TO
ATOMS_TO {integer} {integer} ..
Specify indexes of atoms/points building the coordination variable.
This required keyword expects a list of integers, and may repeat
variants: POINTS_TO
ATOMS_TO_B
ATOMS_TO_B {integer} {integer} ..
For the CV given by the multiplication of two coorination numbers, here specify indexes of the third set of atoms/points.
This required keyword expects a list of integers, and may repeat
variants: POINTS_TO_B
KINDS_FROM
KINDS_FROM {CHAR} {CHAR} ..
Specify alternatively kinds of atoms building the coordination variable.
This optional keyword expects a list of words, and may repeat
KINDS_TO
KINDS_TO {CHAR} {CHAR} ..
Specify alternatively kinds of atoms building the coordination variable.
This optional keyword expects a list of words, and may repeat
KINDS_TO_B
KINDS_TO_B {CHAR} {CHAR} ..
For the CV given by the multiplication of two coorination numbers, here specify alternatively kinds of atoms building the coordination variable.
This optional keyword expects a list of words, and may repeat
R0
R0 {real}
Specify the R0 parameter in the coordination function.
This optional keyword expects a real. Default unit: [bohr], default value: 3.0000000000000000E+00 bohr
variants: R_0
NN
NN {integer}
Sets the value of the numerator of the exponential factorin the coordination FUNCTION.
This optional keyword expects an integer. Default value: 6
variants: EXPON_NUMERATOR
ND
ND {integer}
Sets the value of the denominator of the exponential factorin the coordination FUNCTION.
This optional keyword expects an integer. Default value: 12
variants: EXPON_DENOMINATOR
R0_B
R0_B {real}
For the CV given by the multiplication of two coorination numbers, specify the R0 parameter in the second coordination function.
This optional keyword expects a real. Default unit: [bohr], default value: 3.0000000000000000E+00 bohr
variants: R_0_B
NN_B
NN_B {integer}
For the CV given by the multiplication of two coorination numbers,Sets the value of the numerator of the exponential factorin the coordination FUNCTION.
This optional keyword expects an integer. Default value: 6
variants: EXPON_NUMERATOR_B
ND_B
ND_B {integer}
For the CV given by the multiplication of two coorination numbers,Sets the value of the denominator of the exponential factorin the coordination FUNCTION.
This optional keyword expects an integer. Default value: 12
variants: EXPON_DENOMINATOR_B


Back to the CP2K homepage or the latest version of this manual