COORDINATION

Section to define the coordination number as a collective variable. [Edit on GitHub]

Subsections

Keyword descriptions

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]

ATOMS_TO_B: integer

Keyword can be repeated.

Aliases: POINTS_TO_B

Usage: 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. [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]

KINDS_TO_B: string

Keyword can be repeated.

Usage: 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. [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]

ND_B: integer = 12

Aliases: EXPON_DENOMINATOR_B

Usage: ND_B {integer}

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. [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]

NN_B: integer = 6

Aliases: EXPON_NUMERATOR_B

Usage: NN_B {integer}

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. [Edit on GitHub]

R0: real = 3.00000000E+000 [bohr]

Aliases: R_0

Usage: R0 {real}

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

R0_B: real = 3.00000000E+000 [bohr]

Aliases: R_0_B

Usage: R0_B {real}

For the CV given by the multiplication of two coorination numbers, specify the R0 parameter in the second coordination function. [Edit on GitHub]