TYPE |
|
| type (GEO_CENTER|FIX_POINT)
|
| Chooses the type of geometrical point
|
| This optional keyword expects a keyword. Default value: GEO_CENTER
|
| valid keywords: GEO_CENTER : Conmputes the geometrical center of the listed atoms
FIX_POINT : Defines a fixed point in space
|
ATOMS |
|
| ATOMS {integer} {integer} {integer} {integer}
|
| Specifies the indexes of atoms defining the geometrical center
|
| This required keyword expects a list of integers, and may repeat |
WEIGHTS |
|
| WEIGHTS {real} {real} {real} {real}
|
| Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom
|
| This optional keyword expects a list of reals, and may repeat |
XYZ |
|
| XYZ {real} {real} {real}
|
| Specifies the xyz of the fixed point (if the case)
|
| This required keyword expects precisely 3 reals |