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Section VIRTUAL_SITE

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

This section is used to set a virtual interaction-site constraint. 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 2 3 4
Atoms' index on which apply the constraint (v i j k), first is virtual site
This optional keyword expects precisely 4 integers
PARAMETERS
PARAMETERS {real} {real}
The constrained paramters' values to construct virtual site.r_v=a*r_ij+b*r_kj
This optional keyword expects precisely 2 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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