Section HBONDS

• This section is used to set bonds constraints involving Hydrogen atoms

• Section path: CP2K_INPUT / MOTION / CONSTRAINT / HBONDS

• This section cannot be repeated and cannot be optional.

• Subsections

  • RESTRAINT

• Keywords

  • ATOM_TYPE
  • EXCLUDE_MM
  • EXCLUDE_QM
  • MOLECULE
  • MOLNAME
  • TARGETS

• Keyword descriptions

  ATOM_TYPE
  	ATOMS <CHARACTER>
  	Defines the atoms' type forming a bond with an hydrogen. If not specified the default bond value of the first molecule is used as constraint target
  	This optional keyword cannot be repeated and it expects a list of words.

  EXCLUDE_MM
  	EXCLUDE_MM <LOGICAL>
  	Does not shake HBONDS in 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 shake HBONDS in 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.

  MOLECULE
  	MOLECULE {INTEGER} .. {INTEGER}
  	Specifies the indexes of the molecule kind (in input file order)on which the constraint will be applied. MOLECULE and MOLNAME keyword exclude themself mutually.
  	This required keyword cannot be repeated and it expects a list of integers.

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

  TARGETS
  	TARGETS {REAL} {REAL} {REAL}
  	The constrained distances' values for the types defines in ATOM_TYPE.
  	This optional keyword cannot be repeated and it expects a list of reals.
  	Default unit: [internal_cp2k]