The CP2K project : input section WALL

Section WALL

Index of all sections. This section is located at __ROOT__%MOTION%FREE_ENERGY%METADYN%METAVAR%WALL.

Controls the activation of walls on COLVAR during a metadynamic run. This section can be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

TYPE
TYPE (REFLECTIVE|QUADRATIC|QUARTIC|GAUSSIAN|NONE)
Specify the type of wall
This optional keyword expects a keyword. Default value: NONE
valid keywords:
  • 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.
POSITION
POSITION
Specify the value of the colvar for the wall position
This optional keyword expects a real. Default unit: [internal_cp2k].


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