METAVAR

Section can be repeated.

This section specify the nature of the collective variables. [Edit on GitHub]

Subsections

WALL

Keywords

COLVAR
GAMMA
LAMBDA
MASS
SCALE

Keyword descriptions

COLVAR

Type: integer
Usage: COLVAR {integer}

Description: Specifies the colvar on which to apply metadynamics.

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GAMMA

Type: real
Default: [fs^-1]
Usage: GAMMA {real}

Description: Specifies the friction term in Langevin integration of the collective variable in the extended lagrangian scheme.

References: VandenEijnden2006

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LAMBDA

Type: real
Default: [internal_cp2k]
Usage: LAMBDA

Description: Specifies the lambda parameter for the coupling of the collective variable with the system coordinates in the extended lagrangian scheme.

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MASS

Type: real
Default: [amu]
Usage: MASS

Description: Specifies the mass parameter of the collective variable in the extended lagrangian scheme.

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SCALE

Type: real
Default: [internal_cp2k]
Aliases: WIDTH
Usage: SCALE

Description: Specifies the scale factor for the following collective variable. The history dependent term has the expression: WW * Sum_{j=1}^{nhills} Prod_{k=1}^{ncolvar} [EXP[-0.5*((ss-ss0(k,j))/SCALE(k))^2]], where ncolvar is the number of defined METAVAR and nhills is the number of spawned hills.

Mentions: ⭐QM/MM with Built-in Force Field

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