Back to the main page of this manual | Input reference of CP2K version 9.1 |
CP2K_INPUT /
FORCE_EVAL /
QMMM /
FORCE_MIXING /
BUFFER_NON_ADAPTIVE /
LINK /
MOVE_MM_CHARGE
ALPHA {Real} |
|
Specifies the scaling factor that defines the movement along the defined direction | |
This keyword cannot be repeated and it expects precisely one real. |
ATOM_INDEX_1 {Integer} |
|
Specifies the index of the MM atom involved in the QM/MM link to be moved | |
This keyword cannot be repeated and it expects precisely one integer. | |
Alias names for this keyword: MM1 |
ATOM_INDEX_2 {Integer} |
|
Specifies the index of the second atom defining the direction along which the atom will be moved | |
This keyword cannot be repeated and it expects precisely one integer. | |
Alias names for this keyword: MM2 |
CORR_RADIUS {Real} |
|
Specifies the correction radius used for the QM/MM electrostatic coupling after movement | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
|
Default unit:
[angstrom]
|
RADIUS {Real} |
|
Specifies the radius used for the QM/MM electrostatic coupling after movement | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
|
Default unit:
[angstrom]
|
Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2021) |