The CP2K project : input section G4X6

Section G4X6

Index of all sections. This section is located at __ROOT__%MOTION%CONSTRAINT%G4X6.

This section is used to set 4x6 (4 atoms and 6 distances) constraints. This section can be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

MOLECULE
MOL {integer}
Specifies the molecule number on which constraint will be applied. MOLECULE and MOLNAME keyword exclude themself mutually.
This required keyword expects an integer
variants: MOL
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
ATOMS
ATOMS 1 3 6 4
Atoms' index on which apply the constraint
This optional keyword expects precisely 4 integers
DISTANCES
DISTANCES {real} {real} {real} {real} {real} {real}
The constrained distances' values.
This optional keyword expects precisely 6 reals. 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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