Back to the main page of this manual | Input reference of CP2K version 2.4.0 (Revision 12993) |
BIAS F | |
If a bias potential counter-acting the weight term should be applied (recommended). | |
This optional 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 required keyword cannot be repeated and it expects precisely one integer. |
INNER_ATOMS {INTEGER} {INTEGER} .. {INTEGER} | |
Specifies the list of atoms that should remain close to the central atom. | |
This required keyword cannot be repeated and it expects a list of integers. |
INNER_RADIUS {REAL} | |
radius of the inner wall | |
This required keyword cannot be repeated and it expects precisely one real. | |
Default unit: [angstrom] |
OUTER_ATOMS {INTEGER} {INTEGER} .. {INTEGER} | |
Specifies the list of atoms that should remain far from the central atom. | |
This required keyword cannot be repeated and it expects a list of integers. |
OUTER_RADIUS {REAL} | |
radius of the outer wall | |
This required keyword cannot be repeated and it expects precisely one real. | |
Default unit: [angstrom] |
SMOOTH_WIDTH 0.2 | |
Sets the width of the smooth counting function. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.05835442E-02 | |
Default unit: [angstrom] |
STRENGTH 1.0 | |
Sets the force constant of the repulsive harmonic potential | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E+00 |
TEMPERATURE 300 | |
Sets the temperature parameter that is used in the baising potential.It is recommended to use the actual simulation temperature | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 9.47323944E+07 | |
Default unit: [K] |
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