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: real = [internal_cp2k]

Usage: POSITION

Specify the value of the colvar for the wall position [Edit on GitHub]

TYPE: enum = NONE

Usage: TYPE (REFLECTIVE|QUADRATIC|QUARTIC|GAUSSIAN|NONE)

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.

Specify the type of wall [Edit on GitHub]