COORDINATION
Section to define the coordination number as a collective variable. [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.
- ATOMS_TO_B
Type: integer[ ]
Repeatable: yes
Aliases: POINTS_TO_B
Usage: ATOMS_TO_B {integer} {integer} ..Description: For the CV given by the multiplication of two coorination numbers, here specify indexes of the third set of atoms/points.
- 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.
- KINDS_TO_B
Type: string[ ]
Repeatable: yes
Usage: KINDS_TO_B {CHAR} {CHAR} ..Description: For the CV given by the multiplication of two coorination numbers, here specify alternatively kinds of atoms building the coordination variable.
- 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.
- ND_B
Type: integer
Default: 12
Aliases: EXPON_DENOMINATOR_B
Usage: ND_B {integer}Description: For the CV given by the multiplication of two coorination numbers, 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.
- NN_B
Type: integer
Default: 6
Aliases: EXPON_NUMERATOR_B
Usage: NN_B {integer}Description: For the CV given by the multiplication of two coorination numbers, Sets the value of the numerator of the exponential factor in the coordination FUNCTION.
- R0
Type: real
Default: 3.00000000E+000 [bohr]
Aliases: R_0
Usage: R0 {real}Description: Specify the R0 parameter in the coordination function.
- R0_B
Type: real
Default: 3.00000000E+000 [bohr]
Aliases: R_0_B
Usage: R0_B {real}Description: For the CV given by the multiplication of two coorination numbers, specify the R0 parameter in the second coordination function.