| 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]. | | |