Section METADYN

• This section sets parameters to set up a calculation of metadynamics.

• Section path: CP2K_INPUT / MOTION / FREE_ENERGY / METADYN

• This section cannot be repeated and cannot be optional.

• This section cites the following reference: [VandenEijnden2006]

• Subsections

  • EXT_LAGRANGE_FS
  • EXT_LAGRANGE_SS
  • EXT_LAGRANGE_SS0
  • EXT_LAGRANGE_VVP
  • METAVAR
  • MULTIPLE_WALKERS
  • PRINT
  • SPAWNED_HILLS_HEIGHT
  • SPAWNED_HILLS_INVDT
  • SPAWNED_HILLS_POS
  • SPAWNED_HILLS_SCALE

• Keywords

  • COLVAR_AVG_TEMPERATURE_RESTART
  • DELTA_T
  • DO_HILLS
  • HILL_TAIL_CUTOFF
  • LAGRANGE
  • LANGEVIN
  • MIN_DISP
  • MIN_NT_HILLS
  • NHILLS_START_VAL
  • NT_HILLS
  • OLD_HILL_NUMBER
  • OLD_HILL_STEP
  • PLUMED_INPUT_FILE
  • P_EXPONENT
  • Q_EXPONENT
  • SLOW_GROWTH
  • STEP_START_VAL
  • TAMCSTEPS
  • TEMPERATURE
  • TEMP_TOL
  • TIMESTEP
  • USE_PLUMED
  • WELL_TEMPERED
  • WTGAMMA
  • WW

• Keyword descriptions

  COLVAR_AVG_TEMPERATURE_RESTART
  	COLVAR_AVG_TEMPERATURE_RESTART 0.0
  	COLVAR average temperature. Only for restarting purposes.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00

  DELTA_T
  	DELTA_T <REAL>
  	If Well-tempered metaD is used, the temperature parameter must be specified.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [K]

  DO_HILLS
  	DO_HILLS
  	This keyword enables the spawning of the hills. Default .FALSE.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  HILL_TAIL_CUTOFF
  	HILL_TAIL_CUTOFF <REAL>
  	By setting this variable larger than 0 the tail of the Gaussian hill is damped to zero faster. The Gaussian function is multiplied by a cutoff function that becomes active at |x-X0|>HILL_TAIL_CUTOFF*SCALE, where X0 is the location of the Gaussian and SCALE is the width of the Gaussian. For more than one METAVAR X0 and SCALE are METAVAR-dependent. (1-(|x-X0|/HILL_TAIL_CUTOFF*SCALE)^P_EXP)/(1-(|x-X0|/HILL_TAIL_CUTOFF*SCALE)^Q_EXP)
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.00000000E+00

  LAGRANGE
  	LAGRANGE
  	Specifies whether an extended-lagrangian should be used. Default .FALSE.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  LANGEVIN
  	LANGEVIN {LOGICAL}
  	If a Lagrangian scheme is used the eq. motion of the COLVARS are integrated with a LANGEVIN scheme.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.
  	This keyword cites the following reference: [VandenEijnden2006]

  MIN_DISP
  	MIN_DISP <REAL>
  	Minimum displacement between hills before placing a new hill.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.00000000E+00

  MIN_NT_HILLS
  	MIN_NT_HILLS {INTEGER}
  	Specify the minimum MD step interval between spawning two hills. If specified, it must be >= than NT_HILLS. In case MIN_DISP is used, if MIN_DISP is satisfied before MIN_NT_HILLS MD steps have been performed, the MD will continue without any spawning until MIN_NT_HILLS is reached. The default value has the net effect of skipping this check.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  NHILLS_START_VAL
  	NHILLS_START_VAL <INTEGER>
  	The starting value of previously spawned hills
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  NT_HILLS
  	NT_HILLS {INTEGER}
  	Specify the maximum MD step interval between spawning two hills. When negative, no new hills are spawned and only the hills read from SPAWNED_HILLS_* are in effect. The latteris useful when one wants to add a custom constant bias potential.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 30

  OLD_HILL_NUMBER
  	OLD_HILL_NUMBER <INT>
  	Index of the last hill spawned for this walker.Needed to calculate MIN_DISP
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  OLD_HILL_STEP
  	OLD_HILL_STEP <INT>
  	Timestep of the last hill spawned for this walker.Needed to calculate MIN_DISP
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  PLUMED_INPUT_FILE
  	PLUMED_INPUT_FILE ./FILENAME
  	Specify the file name of the external plumed input file
  	This optional keyword cannot be repeated and it expects precisely one word.
  	Default value: ./plumed.dat

  P_EXPONENT
  	P_EXPONENT <INT>
  	Exponent at the numerator of the cutoff function to damp the tail of the Gaussian.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 8

  Q_EXPONENT
  	Q_EXPONENT <INT>
  	Exponent at the denominator of the cutoff function to damp the tail of the Gaussian.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 20

  SLOW_GROWTH
  	SLOW_GROWTH {LOGICAL}
  	Let the last hill grow slowly over NT_HILLS.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  STEP_START_VAL
  	STEP_START_VAL <INTEGER>
  	The starting step value for metadynamics
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  TAMCSTEPS
  	TAMCSTEPS <INTEGER>
  	Number of sampling points for z
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  TEMPERATURE
  	TEMPERATURE <REAL>
  	If a Lagrangian scheme is used the temperature for the collective variables is specified.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [K]

  TEMP_TOL
  	TEMP_TOL <REAL>
  	If a Lagrangian scheme is used the temperature tolerance for the collective variables is specified.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [K]

  TIMESTEP
  	TIMESTEP <REAL>
  	The length of an integration step for colvars (TAMC only)
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-01
  	Default unit: [fs]

  USE_PLUMED
  	USE_PLUMED .FALSE./.TRUE.
  	Specify whether to use plumed as an external metadynamics driver.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  WELL_TEMPERED
  	WELL_TEMPERED
  	This keyword enables Well-tempered metadynamics. Default .FALSE.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.
  	This keyword cites the following reference: [Barducci2008]

  WTGAMMA
  	WTGAMMA <REAL>
  	If Well-tempered metaD is used, the gamma parameter must be specified if not DELTA_T.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00

  WW
  	WW <REAL>
  	Specifies the height of the gaussian to spawn. Default 0.1 .
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-01
  	Default unit: [hartree]