VIRTUAL_SITE

Section can be repeated.

This section is used to set a virtual interaction-site constraint. [Edit on GitHub]

Subsections

• RESTRAINT

Keywords

• ATOMS

• EXCLUDE_MM

• EXCLUDE_QM

• INTERMOLECULAR

• MOLECULE

• MOLNAME

• PARAMETERS

Keyword descriptions

ATOMS

Type: integer[4]
Usage: ATOMS 1 2 3 4

Description: Atoms’ index on which apply the constraint (v i j k), first is virtual site [Edit on GitHub]

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 [Edit on GitHub]

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 [Edit on GitHub]

INTERMOLECULAR

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

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]

PARAMETERS

Type: real[2]
Default: [internal_cp2k]
Usage: PARAMETERS {real} {real}

Description: The constrained parameters’ values to construct virtual site. r_v=ar_ij+br_kj [Edit on GitHub]