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. [Edit on GitHub]

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. [Edit on GitHub]

References: VandenEijnden2006

LAMBDA

Type: real
Default: [internal_cp2k]
Usage: LAMBDA <REAL>

Description: Specifies the lambda parameter for the coupling of the collective variable with the system coordinates in the extended lagrangian scheme. [Edit on GitHub]

MASS

Type: real
Default: [amu]
Usage: MASS <REAL>

Description: Specifies the mass parameter of the collective variable in the extended lagrangian scheme. [Edit on GitHub]

SCALE

Type: real
Default: [internal_cp2k]
Aliases: WIDTH
Usage: SCALE <REAL>

Description: Specifies the scale factor for the following collective variable. The history dependent term has the expression: \(\mathrm{WW} \sum_{j=1}^{n_{hills}} \prod_{k=1}^{n_{colvar}} \exp{[-0.5(\frac{\mathrm{ss}-\mathrm{ss0}(k,j)}{\mathrm{SCALE}(k)})^2]}\), where \(n_{colvar}\) is the number of defined METAVAR and \(n_{hills}\) is the number of spawned hills. [Edit on GitHub]

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