POPULATION

Section to define the population of specie as a collective variable. See also https://doi.org/10.1021/jp3019588. [Edit on GitHub]

Subsections

Keywords

ATOMS_FROM: integer

Keyword can be repeated.

Aliases: POINTS_FROM

Usage: ATOMS_FROM {integer} {integer} ..

Specify indexes of atoms/points building the coordination variable. [Edit on GitHub]

ATOMS_TO: integer

Keyword can be repeated.

Aliases: POINTS_TO

Usage: ATOMS_TO {integer} {integer} ..

Specify indexes of atoms/points building the coordination variable. [Edit on GitHub]

KINDS_FROM: string

Keyword can be repeated.

Usage: KINDS_FROM {CHAR} {CHAR} ..

Specify alternatively kinds of atoms building the coordination variable. [Edit on GitHub]

KINDS_TO: string

Keyword can be repeated.

Usage: KINDS_TO {CHAR} {CHAR} ..

Specify alternatively kinds of atoms building the coordination variable. [Edit on GitHub]

N0: integer = 4 

Aliases: N_0

Usage: n0 {integer}

Specify the n0 parameter that sets the coordination of the species. [Edit on GitHub]

ND: integer = 12 

Aliases: EXPON_DENOMINATOR

Usage: ND {integer}

Sets the value of the denominator of the exponential factor in the coordination FUNCTION. [Edit on GitHub]

NN: integer = 6 

Aliases: EXPON_NUMERATOR

Usage: NN {integer}

Sets the value of the numerator of the exponential factor in the coordination FUNCTION. [Edit on GitHub]

R0: real = 3.00000000E+000 

Aliases: R_0

Usage: R0 {real}

Specify the R0 parameter in the coordination function. [Edit on GitHub]

SIGMA: real = 5.00000000E-001 

Usage: SIGMA {real}

Specify the gaussian width of used to build the population istogram. [Edit on GitHub]