COLLECTIVE

Section can be repeated.

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

Subsections

Keywords

Keyword descriptions

COLVAR

Type: integer
Usage: COLVAR {int}

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

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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

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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

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INTERMOLECULAR

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

Description: Specify if the constraint/restraint is intermolecular.

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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.

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MOLNAME

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

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

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TARGET

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

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

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TARGET_GROWTH

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

Description: Specifies the growth speed of the target value of the constrained collective variable.

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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.

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