COLLECTIVE

Section can be repeated.

Used to constraint collective (general) degrees of freedom, writing langrangian multipliers to file. [Edit on GitHub]

Mentions: ⭐Constrained molecular dynamics

Subsections

RESTRAINT

Keywords

COLVAR
EXCLUDE_MM
EXCLUDE_QM
INTERMOLECULAR
MOLECULE
MOLNAME
TARGET
TARGET_GROWTH
TARGET_LIMIT

Keyword descriptions

COLVAR

Type: integer
Usage: COLVAR {int}

Description: Specifies the index (in input file order) of the type of colvar to constrain. [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]

Mentions: ⭐Constrained molecular dynamics

MOLECULE

Type: integer
Usage: MOLECULE {integer}

Description: Specifies the index 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

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

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

TARGET

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

Description: Specifies the target value of the constrained collective variable (units depend on the colvar). [Edit on GitHub]

TARGET_GROWTH

Type: real
Default: 0.00000000E+000 [internal_cp2k]
Usage: TARGET_GROWTH {real}

Description: Specifies the rate at which the target value of the constrained collective variable changes during MD. At every step, TARGET is incremented by TARGET_GROWTH times the MD time step, optionally up to TARGET_LIMIT. This moves the constraint but does not integrate work or compute a free-energy profile. [Edit on GitHub]

Mentions: ⭐Constrained molecular dynamics

TARGET_LIMIT

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

Description: Specifies the limit of the growth of the target value of the constrained collective variable. By default no limit at the colvar growth is set. [Edit on GitHub]

Mentions: ⭐Constrained molecular dynamics