The CP2K project : input section QUARTIC

Section QUARTIC

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

Parameters controlling the quartic wall. This section can not be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

DIRECTION
TYPE (WALL_PLUS|WALL_MINUS)
Specify the direction of the wall.
This optional keyword expects a keyword. Default value: WALL_PLUS
valid keywords:
  • WALL_PLUS: Wall extends from the position towards larger values of COLVAR
  • WALL_MINUS: Wall extends from the position towards smaller values of COLVAR
K
K
Specify the value of the quartic potential constant: K*(CV-(POS+/-(1/K^(1/4))))^4
This optional keyword expects a real. Default unit: [hartree].


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