| Back to the main page of this manual | Input reference of CP2K version 9.1 |
CP2K_INPUT /
MOTION /
FLEXIBLE_PARTITIONINGBIAS {Logical} |
|
| If a bias potential counter-acting the weight term should be applied (recommended). | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
CENTRAL_ATOM {Integer} |
|
| Specifies the central atom. | |
| This keyword cannot be repeated and it expects precisely one integer. |
INNER_ATOMS {Integer} ... |
|
| Specifies the list of atoms that should remain close to the central atom. | |
| This keyword cannot be repeated and it expects a list of integers. |
INNER_RADIUS {Real} |
|
| radius of the inner wall | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default unit:
[angstrom]
|
OUTER_ATOMS {Integer} ... |
|
| Specifies the list of atoms that should remain far from the central atom. | |
| This keyword cannot be repeated and it expects a list of integers. |
OUTER_RADIUS {Real} |
|
| radius of the outer wall | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default unit:
[angstrom]
|
SMOOTH_WIDTH {Real} |
|
| Sets the width of the smooth counting function. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.05835442E-002 |
|
Default unit:
[angstrom]
|
STRENGTH {Real} |
|
| Sets the force constant of the repulsive harmonic potential | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
TEMPERATURE {Real} |
|
| Sets the temperature parameter that is used in the baising potential.It is recommended to use the actual simulation temperature | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
9.47323944E+007 |
|
Default unit:
[K]
|
| Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2021) |