CONDITIONED_DISTANCE

Section to define the conditioned distance as a collective variable. [Edit on GitHub]

Subsections

• POINT

Keywords

• ATOMS_DISTANCE

• ATOMS_FROM

• ATOMS_TO

• KINDS_FROM

• KINDS_TO

• LAMBDA

• ND

• NN

• R0

Keyword descriptions

ATOMS_DISTANCE: integer

Keyword can be repeated.

Usage: ATOMS_DISTANCE {integer} {integer} ..

Specify indexes of atoms/points from which the distance is computed. [Edit on GitHub]

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]

LAMBDA: real = 3.00000000E+000 [bohr]

Usage: R0 {real}

Specify the lambda parameter at the exponent of the conditioned distance function. [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 [bohr]

Aliases: R_0

Usage: R0 {real}

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