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: integer

Usage: COLVAR {int}

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

Usage: MOLECULE {integer}

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: string

Aliases: SEGNAME

Usage: MOLNAME {character}

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

TARGET: real = [internal_cp2k]

Usage: TARGET {real}

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

TARGET_GROWTH: real = 0.00000000E+000 [internal_cp2k]

Usage: TARGET_GROWTH {real}

Specifies the growth speed of the target value of the constrained collective variable. [Edit on GitHub]

TARGET_LIMIT: real = [internal_cp2k]

Usage: TARGET_LIMIT {real}

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]