Section VIRTUAL_SITE

• This section is used to set a virtual interaction-site constraint.

• Section path: CP2K_INPUT / MOTION / CONSTRAINT / VIRTUAL_SITE

• This section can be repeated and cannot be optional.

• Subsections

  • RESTRAINT

• Keywords

  • ATOMS
  • EXCLUDE_MM
  • EXCLUDE_QM
  • INTERMOLECULAR
  • MOLECULE
  • MOLNAME
  • PARAMETERS

• Keyword descriptions

  ATOMS
  	ATOMS 1 2 3 4
  	Atoms' index on which apply the constraint (v i j k), first is virtual site
  	This optional keyword cannot be repeated and it expects precisely 4 integers.

  EXCLUDE_MM
  	EXCLUDE_MM <LOGICAL>
  	Does not apply the constraint to the MM region within a QM/MM calculation
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  EXCLUDE_QM
  	EXCLUDE_QM <LOGICAL>
  	Does not apply the constraint to the QM region within a QM/MM calculation
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  INTERMOLECULAR
  	INTERMOLECULAR <LOGICAL>
  	Specify if the constraint/restraint is intermolecular.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  MOLECULE
  	MOL {INTEGER}
  	Specifies the molecule number on which constraint will be applied. MOLECULE and MOLNAME keyword exclude themself mutually.
  	This required keyword cannot be repeated and it expects precisely one integer.
  	Alias names for this keyword: MOL

  MOLNAME
  	MOLNAME {CHARACTER}
  	Specifies the name of the molecule on which the constraint will be applied.
  	This required keyword cannot be repeated and it expects precisely one word.
  	Alias names for this keyword: SEGNAME

  PARAMETERS
  	PARAMETERS {REAL} {REAL}
  	The constrained paramters' values to construct virtual site.r_v=a*r_ij+b*r_kj
  	This optional keyword cannot be repeated and it expects precisely 2 reals.
  	Default unit: [internal_cp2k]