The CP2K project : input section METADYN

Section METADYN

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

This section sets parameters to set up a calculation of metadynamics. This section can not be repeated and can not be optional.

This section cites following reference: [VandenEijnden2006]

Subsections

Section keywords

Keyword descriptions

NT_HILLS
NT_HILLS {integer}
Specify the number the interval of time step to spawn the hills.
This optional keyword expects an integer. Default value: 30
TEMPERATURE
TEMPERATURE
If a Lagrangian scheme is used the temperature for the collective variables is specified.
This optional keyword expects a real. Default unit: [K], default value: 0.0000000000000000E+00 K
TEMP_TOL
TEMP_TOL
If a Lagrangian scheme is used the temperature tolerance for the collective variables is specified.
This optional keyword expects a real. Default unit: [K], default value: 0.0000000000000000E+00 K
LANGEVIN
LANGEVIN {logical}
If a Lagrangian scheme is used the eq. motion of the COLVARS are integrated with a LANGEVIN scheme.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
This keyword cites following reference: [VandenEijnden2006]
WW
WW
Specifies the height of the gaussian to spawn. Default 0.1 .
This optional keyword expects a real. Default unit: [hartree], default value: 1.0000000000000001E-01 hartree
DO_HILLS
DO_HILLS
This keyword enables the spawning of the hills. Default .FALSE.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
LAGRANGE
LAGRANGE
Specifies whether an extended-lagrangian should be used. Default .FALSE.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
STEP_START_VAL
step_start_val
The starting step value for metadynamics
This optional keyword expects an integer. Default value: 0
NHILLS_START_VAL
nhills_start_val
The starting value of previously spawned hills
This optional keyword expects an integer. Default value: 0
COLVAR_AVG_TEMPERATURE_RESTART
COLVAR_AVG_TEMPERATURE_RESTART 0.0
COLVAR average temperature. Only for restarting purposes.
This optional keyword expects a real. Default value: 0.0000000000000000E+00


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