G3X3

Section can be repeated.

This section is used to set 3x3 (3 atoms and 3 distances) constraints. [Edit on GitHub]

Subsections

Keywords

ATOMS

Type: integer[ ]
Usage: ATOMS 1 3 6

Description: Atoms’ index on which apply the constraint

DISTANCES

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

Description: The constrained distances’ values.

EXCLUDE_MM

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

Description: Does not apply the constraint to the MM region within a QM/MM calculation

EXCLUDE_QM

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

Description: Does not apply the constraint to the QM region within a QM/MM calculation

INTERMOLECULAR

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

Description: Specify if the constraint/restraint is intermolecular.

MOLECULE

Type: integer
Aliases: MOL
Usage: MOL {integer}

Description: Specifies the molecule kind number on which constraint will be applied. MOLECULE and MOLNAME keyword exclude themself mutually.

MOLNAME

Type: string
Aliases: SEGNAME
Usage: MOLNAME {character}

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