G4X6

Section can be repeated.

This section is used to set 4x6 (4 atoms and 6 distances) constraints. [Edit on GitHub]

Subsections

• RESTRAINT

Keywords

• ATOMS

• DISTANCES

• EXCLUDE_MM

• EXCLUDE_QM

• INTERMOLECULAR

• MOLECULE

• MOLNAME

Keyword descriptions

ATOMS

Type: integer[4]
Usage: ATOMS 1 3 6 4

Description: Atoms’ index on which apply the constraint [Edit on GitHub]

DISTANCES

Type: real[6]
Default: [internal_cp2k]
Usage: DISTANCES {real} {real} {real} {real} {real} {real}

Description: The constrained distances’ values. [Edit on GitHub]

EXCLUDE_MM

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

Description: Does not apply the constraint to 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 apply the constraint to the QM region within a QM/MM calculation [Edit on GitHub]

INTERMOLECULAR

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

Description: Specify if the constraint/restraint is intermolecular. [Edit on GitHub]

MOLECULE

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

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

MOLNAME

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

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