The CP2K project : input section FLEXIBLE_PARTITIONING

Section FLEXIBLE_PARTITIONING

Index of all sections. This section is located at __ROOT__%MOTION%FLEXIBLE_PARTITIONING.

This section sets up flexible_partitioning. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

CENTRAL_ATOM
CENTRAL_ATOM {integer}
Specifies the central atom.
This required keyword expects an integer
INNER_ATOMS
INNER_ATOMS {integer} {integer} .. {integer}
Specifies the list of atoms that should remain close to the central atom.
This required keyword expects a list of integers
OUTER_ATOMS
OUTER_ATOMS {integer} {integer} .. {integer}
Specifies the list of atoms that should remain far from the central atom.
This required keyword expects a list of integers
INNER_RADIUS
INNER_RADIUS {real}
radius of the inner wall
This required keyword expects a real. Default unit: [angstrom].
OUTER_RADIUS
OUTER_RADIUS {real}
radius of the outer wall
This required keyword expects a real. Default unit: [angstrom].
STRENGTH
STRENGTH 1.0
Sets the force constant of the repulsive harmonic potential
This optional keyword expects a real. Default value: 1.0000000000000000E+00
BIAS
BIAS F
If a bias potential counter-acting the weight term should be applied (recommended).
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: T
TEMPERATURE
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 expects a real. Default unit: [K], default value: 9.4732394370883182E+07 K
SMOOTH_WIDTH
SMOOTH_WIDTH 0.2
Sets the width of the smooth counting function.
This optional keyword expects a real. Default unit: [angstrom], default value: 1.0583544171800002E-02 angstrom


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