METADYN
References: VandenEijnden2006
This section sets parameters to set up a calculation of metadynamics. [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
- COLVAR_AVG_TEMPERATURE_RESTART
Type: real
Default: 0.00000000E+000
Usage: COLVAR_AVG_TEMPERATURE_RESTART 0.0Description: COLVAR average temperature. Only for restarting purposes.
- DELTA_T
Type: real
Default: 0.00000000E+000 [K]
Usage: DELTA_TDescription: If Well-tempered metaD is used, the temperature parameter must be specified.
- DO_HILLS
Type: logical
Default: F
Lone keyword: T
Usage: DO_HILLSDescription: This keyword enables the spawning of the hills. Default .FALSE.
- HILL_TAIL_CUTOFF
Type: real
Default: -1.00000000E+000
Usage: HILL_TAIL_CUTOFFDescription: 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_CUTOFFSCALE, 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_CUTOFFSCALE)^P_EXP)/(1-(|x-X0|/HILL_TAIL_CUTOFF*SCALE)^Q_EXP)
- LAGRANGE
Type: logical
Default: F
Lone keyword: T
Usage: LAGRANGEDescription: Specifies whether an extended-lagrangian should be used. Default .FALSE.
- LANGEVIN
Type: logical
Default: F
Lone keyword: T
Usage: LANGEVIN {logical}Description: If a Lagrangian scheme is used the eq. motion of the COLVARS are integrated with a LANGEVIN scheme.
References: VandenEijnden2006
- MIN_DISP
Type: real
Default: -1.00000000E+000
Usage: MIN_DISPDescription: Minimum displacement between hills before placing a new hill.
- MIN_NT_HILLS
Type: integer
Default: 1
Usage: MIN_NT_HILLS {integer}Description: 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.
- NHILLS_START_VAL
Type: integer
Default: 0
Usage: nhills_start_valDescription: The starting value of previously spawned hills
- NT_HILLS
Type: integer
Default: 30
Usage: NT_HILLS {integer}Description: 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 latter is useful when one wants to add a custom constant bias potential.
Mentions: ⭐QM/MM with Built-in Force Field
- OLD_HILL_NUMBER
Type: integer
Default: 0
Usage: OLD_HILL_NUMBERDescription: Index of the last hill spawned for this walker.Needed to calculate MIN_DISP
- OLD_HILL_STEP
Type: integer
Default: 0
Usage: OLD_HILL_STEPDescription: Timestep of the last hill spawned for this walker.Needed to calculate MIN_DISP
- PLUMED_INPUT_FILE
Type: string
Default: ./plumed.dat
Usage: PLUMED_INPUT_FILE ./FILENAMEDescription: Specify the file name of the external plumed input file
- P_EXPONENT
Type: integer
Default: 8
Usage: P_EXPONENTDescription: Exponent at the numerator of the cutoff function to damp the tail of the Gaussian.
- Q_EXPONENT
Type: integer
Default: 20
Usage: Q_EXPONENTDescription: Exponent at the denominator of the cutoff function to damp the tail of the Gaussian.
- SLOW_GROWTH
Type: logical
Default: F
Lone keyword: T
Usage: SLOW_GROWTH {logical}Description: Let the last hill grow slowly over NT_HILLS.
- STEP_START_VAL
Type: integer
Default: 0
Usage: step_start_valDescription: The starting step value for metadynamics
- TAMCSTEPS
Type: integer
Default: 1
Usage: TAMCStepsDescription: Number of sampling points for z
- TEMPERATURE
Type: real
Default: 0.00000000E+000 [K]
Usage: TEMPERATUREDescription: If a Lagrangian scheme is used the temperature for the collective variables is specified.
- TEMP_TOL
Type: real
Default: 0.00000000E+000 [K]
Usage: TEMP_TOLDescription: If a Lagrangian scheme is used the temperature tolerance for the collective variables is specified.
- TIMESTEP
Type: real
Default: 5.00000000E-001 [fs]
Usage: timestepDescription: The length of an integration step for colvars (TAMC only)
- USE_PLUMED
Type: logical
Default: F
Lone keyword: T
Usage: USE_PLUMED .FALSE./.TRUE.Description: Specify whether to use plumed as an external metadynamics driver.
- WELL_TEMPERED
Type: logical
Default: F
Lone keyword: T
Usage: WELL_TEMPEREDDescription: This keyword enables Well-tempered metadynamics. Default .FALSE.
References: Barducci2008
- WTGAMMA
Type: real
Default: 0.00000000E+000
Usage: WTGAMMADescription: If Well-tempered metaD is used, the gamma parameter must be specified if not DELTA_T.
- WW
Type: real
Default: 1.00000000E-001 [hartree]
Usage: WWDescription: Specifies the height of the gaussian to spawn. Default 0.1 .
Mentions: ⭐QM/MM with Built-in Force Field