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: integer[4]

Usage: ATOMS 1 2 3 4

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

EXCLUDE_MM: logical = F

Lone keyword: T

Usage: EXCLUDE_MM

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

EXCLUDE_QM: logical = F

Lone keyword: T

Usage: EXCLUDE_QM

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

INTERMOLECULAR: logical = F

Lone keyword: T

Usage: INTERMOLECULAR

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

MOLECULE: integer

Aliases: MOL

Usage: MOL {integer}

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

MOLNAME: string

Aliases: SEGNAME

Usage: MOLNAME {character}

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

PARAMETERS: real[2] = [internal_cp2k]

Usage: PARAMETERS {real} {real}

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