| Back to the main page of this manual | Input reference of CP2K version 2.5.1 (Revision svn:13632) |
| BIAS {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-02 | |
| 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+00 |
| 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+07 | |
| Default unit: [K] |
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