The CP2K project : input section HBONDS

Section HBONDS

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

This section is used to set bonds constraints involving Hydrogen atoms. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

ATOM_TYPE
ATOMS
Defines the atoms' type forming a bond with an hydrogen. If not specified the default bond value of the first molecule is used as constraint target
This optional keyword expects a list of words
MOLECULE
MOLECULE {integer} .. {integer}
Specifies the indexes 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 a list of integers
MOLNAME
MOLNAME {character} .. {character}
Specifies the names of the molecule on which the constraint will be applied.
This required keyword expects a list of words
variants: SEGNAME
EXCLUDE_QM
EXCLUDE_QM
Does not shake HBONDS in 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 shake HBONDS in the MM region within a QM/MM calculation
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
TARGETS
TARGETS {real} {real} {real}
The constrained distances' values for the types defines in ATOM_TYPE.
This optional keyword expects a list of reals. Default unit: [internal_cp2k].


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