HBONDS

This section is used to set bonds constraints involving Hydrogen atoms [Edit on GitHub]

Subsections

• RESTRAINT

Keywords

• ATOM_TYPE

• EXCLUDE_MM

• EXCLUDE_QM

• MOLECULE

• MOLNAME

• TARGETS

Keyword descriptions

ATOM_TYPE

Type: string[ ]
Usage: ATOM_TYPE <CHARACTER>

Description: 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 [Edit on GitHub]

EXCLUDE_MM

Type: logical
Default: F
Lone keyword: T
Usage: EXCLUDE_MM <LOGICAL>

Description: Does not shake HBONDS in the MM region within a QM/MM calculation [Edit on GitHub]

EXCLUDE_QM

Type: logical
Default: F
Lone keyword: T
Usage: EXCLUDE_QM <LOGICAL>

Description: Does not shake HBONDS in the QM region within a QM/MM calculation [Edit on GitHub]

MOLECULE

Type: integer[ ]
Usage: MOLECULE {integer} .. {integer}

Description: 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. [Edit on GitHub]

MOLNAME

Type: string[ ]
Aliases: SEGNAME
Usage: MOLNAME {character} .. {character}

Description: Specifies the names of the molecule on which the constraint will be applied. [Edit on GitHub]

TARGETS

Type: real[ ]
Default: [internal_cp2k]
Usage: TARGETS {real} {real} {real}

Description: The constrained distances’ values for the types defines in ATOM_TYPE. [Edit on GitHub]