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
Keyword descriptions
- ATOMS_FROM
Type: integer[ ]
Repeatable: yes
Aliases: POINTS_FROM
Usage: ATOMS_FROM {integer} {integer} ..Description: Specify indexes of atoms/points building the coordination variable.
- ATOMS_TO
Type: integer[ ]
Repeatable: yes
Aliases: POINTS_TO
Usage: ATOMS_TO {integer} {integer} ..Description: Specify indexes of atoms/points building the coordination variable.
- KINDS_FROM
Type: string[ ]
Repeatable: yes
Usage: KINDS_FROM {CHAR} {CHAR} ..Description: Specify alternatively kinds of atoms building the coordination variable.
- KINDS_TO
Type: string[ ]
Repeatable: yes
Usage: KINDS_TO {CHAR} {CHAR} ..Description: Specify alternatively kinds of atoms building the coordination variable.
- N0
Type: integer
Default: 4
Aliases: N_0
Usage: n0 {integer}Description: Specify the n0 parameter that sets the coordination of the species.
- ND
Type: integer
Default: 12
Aliases: EXPON_DENOMINATOR
Usage: ND {integer}Description: Sets the value of the denominator of the exponential factor in the coordination FUNCTION.
- NN
Type: integer
Default: 6
Aliases: EXPON_NUMERATOR
Usage: NN {integer}Description: Sets the value of the numerator of the exponential factor in the coordination FUNCTION.
- R0
Type: real
Default: 3.00000000E+000
Aliases: R_0
Usage: R0 {real}Description: Specify the R0 parameter in the coordination function.
- SIGMA
Type: real
Default: 5.00000000E-001
Usage: SIGMA {real}Description: Specify the gaussian width of used to build the population istogram.