Section CONDITIONED_DISTANCE

• Section to define the conditioned distance as a collective variable.

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / COLVAR / CONDITIONED_DISTANCE

• This section cannot be repeated and cannot be optional.

• Subsections

  • POINT

• Keywords

  • ATOMS_DISTANCE
  • ATOMS_FROM
  • ATOMS_TO
  • KINDS_FROM
  • KINDS_TO
  • LAMBDA
  • ND
  • NN
  • R0

• Keyword descriptions

  ATOMS_DISTANCE
  	ATOMS_DISTANCE {INTEGER} {INTEGER} ..
  	Specify indexes of atoms/points from which the distance is computed.
  	This required keyword can be repeated and it expects a list of integers.

  ATOMS_FROM
  	ATOMS_FROM {INTEGER} {INTEGER} ..
  	Specify indexes of atoms/points building the coordination variable.
  	This required keyword can be repeated and it expects a list of integers.
  	Alias names for this keyword: POINTS_FROM

  ATOMS_TO
  	ATOMS_TO {INTEGER} {INTEGER} ..
  	Specify indexes of atoms/points building the coordination variable.
  	This required keyword can be repeated and it expects a list of integers.
  	Alias names for this keyword: POINTS_TO

  KINDS_FROM
  	KINDS_FROM {CHAR} {CHAR} ..
  	Specify alternatively kinds of atoms building the coordination variable.
  	This optional keyword can be repeated and it expects a list of words.

  KINDS_TO
  	KINDS_TO {CHAR} {CHAR} ..
  	Specify alternatively kinds of atoms building the coordination variable.
  	This optional keyword can be repeated and it expects a list of words.

  LAMBDA
  	R0 {REAL}
  	Specify the lambda parameter at the exponent of the conditioned distance function.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.00000000E+00
  	Default unit: [bohr]

  ND
  	ND {INTEGER}
  	Sets the value of the denominator of the exponential factorin the coordination FUNCTION.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 12
  	Alias names for this keyword: EXPON_DENOMINATOR

  NN
  	NN {INTEGER}
  	Sets the value of the numerator of the exponential factorin the coordination FUNCTION.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 6
  	Alias names for this keyword: EXPON_NUMERATOR

  R0
  	R0 {REAL}
  	Specify the R0 parameter in the coordination function.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.00000000E+00
  	Default unit: [bohr]
  	Alias names for this keyword: R_0