Section COORDINATION

• Section to define the coordination number as a collective variable.

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

• This section cannot be repeated and cannot be optional.

• Subsections

  • POINT

• Keywords

  • ATOMS_FROM
  • ATOMS_TO
  • ATOMS_TO_B
  • KINDS_FROM
  • KINDS_TO
  • KINDS_TO_B
  • ND
  • ND_B
  • NN
  • NN_B
  • R0
  • R0_B

• Keyword descriptions

  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

  ATOMS_TO_B
  	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.
  	This required keyword can be repeated and it expects a list of integers.
  	Alias names for this keyword: POINTS_TO_B

  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.

  KINDS_TO_B
  	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.
  	This optional keyword can be repeated and it expects a list of words.

  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

  ND_B
  	ND_B {INTEGER}
  	For the CV given by the multiplication of two coorination numbers,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_B

  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

  NN_B
  	NN_B {INTEGER}
  	For the CV given by the multiplication of two coorination numbers,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_B

  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

  R0_B
  	R0_B {REAL}
  	For the CV given by the multiplication of two coorination numbers, specify the R0 parameter in the second 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_B