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

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

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EXCLUDE_MM

Type: logical
Default: F
Lone keyword: T
Usage: EXCLUDE_MM

Description: Does not shake HBONDS in the MM region within a QM/MM calculation

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EXCLUDE_QM

Type: logical
Default: F
Lone keyword: T
Usage: EXCLUDE_QM

Description: Does not shake HBONDS in the QM region within a QM/MM calculation

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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.

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MOLNAME

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

Description: Specifies the names of the molecule on which the constraint will be applied.

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TARGETS

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

Description: The constrained distances’ values for the types defines in ATOM_TYPE.

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