WALL

Section can be repeated.

Controls the activation of walls on COLVAR during a metadynamic run. [Edit on GitHub]

Subsections

• GAUSSIAN
• QUADRATIC
• QUARTIC
• REFLECTIVE

Keywords

• POSITION

• TYPE

Keyword descriptions

POSITION

Type: real
Default: [internal_cp2k]
Usage: POSITION

Description: Specify the value of the colvar for the wall position

[Edit on GitHub]

TYPE

Type: enum
Default: NONE
Usage: TYPE (REFLECTIVE|QUADRATIC|QUARTIC|GAUSSIAN|NONE)

Description: Specify the type of wall

Valid values:

• REFLECTIVE Reflective wall. Colvar velocity is inverted when the colvar is beyond the wall position.

• QUADRATIC Applies a quadratic potential at the wall position.

• QUARTIC Applies a quartic potential at the wall position.

• GAUSSIAN Applies a gaussian potential at the wall position.

• NONE No walls are applied.

[Edit on GitHub]