WALL

Section can be repeated.

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

Keywords

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]