| 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
| | |