METADYN
References: VandenEijnden2006
This section sets parameters to set up a calculation of metadynamics. [Edit on GitHub]
Mentions: ⭐Metadynamics
Subsections
Keywords
Keyword descriptions
COLVAR_AVG_TEMPERATURE_RESTART
Type: real
Default: 0.00000000E+000
Usage: COLVAR_AVG_TEMPERATURE_RESTART 0.0
Description: COLVAR average temperature. Only for restarting purposes. [Edit on GitHub]
DELTA_T
Type: real
Default: 0.00000000E+000 [K]
Usage: DELTA_T <REAL>
Description: If Well-tempered metaD is used, the temperature parameter must be specified. [Edit on GitHub]
DO_HILLS
Type: logical
Default: F
Lone keyword: T
Usage: DO_HILLS
Description: This keyword enables the spawning of the hills. Default .FALSE. [Edit on GitHub]
HILL_TAIL_CUTOFF
Type: real
Default: -1.00000000E+000
Usage: HILL_TAIL_CUTOFF <REAL>
Description: By setting this variable larger than 0 the tail of the Gaussian hill is damped to zero faster. Let \(X_0\) be the location of the Gaussian and \(\mathrm{SCALE}\) be the width of the Gaussian (for more than one METAVAR, \(X_0\) and \(\mathrm{SCALE}\) are METAVAR-dependent), and denote \(S=\mathrm{HILL\_TAIL\_CUTOFF} \cdot \mathrm{SCALE}\). The Gaussian function is multiplied by a cutoff function that becomes active at \(|x-X_0| \gt S\), namely \(\dfrac{1-(|x-X_0|/S)^{P}}{1-(|x-X_0|/S)^{Q}}\) [Edit on GitHub]
LAGRANGE
Type: logical
Default: F
Lone keyword: T
Usage: LAGRANGE
Description: Specifies whether an extended-lagrangian should be used. Default .FALSE. [Edit on GitHub]
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. [Edit on GitHub]
References: VandenEijnden2006
MIN_DISP
Type: real
Default: -1.00000000E+000
Usage: MIN_DISP <REAL>
Description: Minimum displacement between hills before placing a new hill. [Edit on GitHub]
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. [Edit on GitHub]
NHILLS_START_VAL
Type: integer
Default: 0
Usage: nhills_start_val <integer>
Description: The starting value of previously spawned hills [Edit on GitHub]
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. [Edit on GitHub]
Mentions: ⭐QM/MM with Built-in Force Field
OLD_HILL_NUMBER
Type: integer
Default: 0
Usage: OLD_HILL_NUMBER <INT>
Description: Index of the last hill spawned for this walker.Needed to calculate MIN_DISP [Edit on GitHub]
OLD_HILL_STEP
Type: integer
Default: 0
Usage: OLD_HILL_STEP <INT>
Description: Timestep of the last hill spawned for this walker.Needed to calculate MIN_DISP [Edit on GitHub]
PLUMED_INPUT_FILE
Type: string
Default: ./plumed.dat
Usage: PLUMED_INPUT_FILE ./FILENAME
Description: Specify the file name of the external plumed input file [Edit on GitHub]
P_EXPONENT
Type: integer
Default: 8
Usage: P_EXPONENT <INT>
Description: Exponent \(P\) at the numerator of the cutoff function to damp the tail of the Gaussian. [Edit on GitHub]
Q_EXPONENT
Type: integer
Default: 20
Usage: Q_EXPONENT <INT>
Description: Exponent \(Q\) at the denominator of the cutoff function to damp the tail of the Gaussian. [Edit on GitHub]
SLOW_GROWTH
Type: logical
Default: F
Lone keyword: T
Usage: SLOW_GROWTH {logical}
Description: Let the last hill grow slowly over NT_HILLS. [Edit on GitHub]
STEP_START_VAL
Type: integer
Default: 0
Usage: step_start_val <integer>
Description: The starting step value for metadynamics [Edit on GitHub]
TAMCSTEPS
Type: integer
Default: 1
Usage: TAMCSteps <integer>
Description: Number of sampling points for z [Edit on GitHub]
TEMPERATURE
Type: real
Default: 0.00000000E+000 [K]
Usage: TEMPERATURE <REAL>
Description: If a Lagrangian scheme is used the temperature for the collective variables is specified. [Edit on GitHub]
TEMP_TOL
Type: real
Default: 0.00000000E+000 [K]
Usage: TEMP_TOL <REAL>
Description: If a Lagrangian scheme is used the temperature tolerance for the collective variables is specified. [Edit on GitHub]
TIMESTEP
Type: real
Default: 5.00000000E-001 [fs]
Usage: timestep <real>
Description: The length of an integration step for colvars (TAMC only) [Edit on GitHub]
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. [Edit on GitHub]
WELL_TEMPERED
Type: logical
Default: F
Lone keyword: T
Usage: WELL_TEMPERED
Description: This keyword enables Well-tempered metadynamics. Default .FALSE. [Edit on GitHub]
References: Barducci2008
WTGAMMA
Type: real
Default: 0.00000000E+000
Usage: WTGAMMA <REAL>
Description: If Well-tempered metaD is used, the gamma parameter must be specified if not DELTA_T. [Edit on GitHub]
WW
Type: real
Default: 1.00000000E-001 [hartree]
Usage: WW <REAL>
Description: Specifies the height of the gaussian to spawn. Default 0.1 . [Edit on GitHub]
Mentions: ⭐QM/MM with Built-in Force Field