The CP2K project : input section COLLECTIVE

Section COLLECTIVE

Index of all sections. This section is located at __ROOT__%MOTION%CONSTRAINT%COLLECTIVE.

Used to constraint collective (general) degrees of freedom, writing langrangian multipliers to file. This section can be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

COLVAR
COLVAR {int}
Specifies the index (in input file order) of the type of colvar to constrain.
This optional keyword expects an integer
MOLECULE
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.
This required keyword expects an integer
MOLNAME
MOLNAME {character}
Specifies the name of the molecule on which the constraint will be applied.
This required keyword expects a word
variants: SEGNAME
INTERMOLECULAR
INTERMOLECULAR
Specify if the constraint/restraint is intermolecular.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
TARGET
TARGET {real}
Specifies the target value of the constrained collective variable (units depend on the colvar).
This optional keyword expects a real. Default unit: [internal_cp2k].
TARGET_GROWTH
TARGET_GROWTH {real}
Specifies the growth speed of the target value of the constrained collective variable.
This optional keyword expects a real. Default unit: [internal_cp2k], default value: 0.0000000000000000E+00 internal_cp2k
TARGET_LIMIT
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.
This optional keyword expects a real. Default unit: [internal_cp2k].
EXCLUDE_QM
EXCLUDE_QM
Does not apply the constraint to the QM region within a QM/MM calculation
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
EXCLUDE_MM
EXCLUDE_MM
Does not apply the constraint to the MM region within a QM/MM calculation
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F


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