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: string

Usage: ATOMS

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: logical = F 

Lone keyword: T

Usage: EXCLUDE_MM

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

EXCLUDE_QM: logical = F 

Lone keyword: T

Usage: EXCLUDE_QM

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

MOLECULE: integer

Usage: 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. [Edit on GitHub]

MOLNAME: string

Aliases: SEGNAME

Usage: MOLNAME {character} .. {character}

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

TARGETS: real = [internal_cp2k]

Usage: TARGETS {real} {real} {real}

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