The CP2K project : input section POPULATION

Section POPULATION

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%SUBSYS%COLVAR%REACTION_PATH%COLVAR%POPULATION.

Section to define the population of specie 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
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
R0
R0 {real}
Specify the R0 parameter in the coordination function.
This optional keyword expects a real. Default value: 3.0000000000000000E+00
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
N0
n0 {integer}
Specify the n0 parameter that sets the coordination of the species.
This optional keyword expects an integer. Default value: 4
variants: N_0
SIGMA
SIGMA {real}
Specify the gaussian width of used to build the population istogram.
This optional keyword expects a real. Default value: 5.0000000000000000E-01


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