Section IMPROPER

• Specifies the improper torsion potential of the MM system.

• Section path: CP2K_INPUT / FORCE_EVAL / MM / FORCEFIELD / IMPROPER

• This section can be repeated.

• Subsections

  • none

• Keywords

  • ATOMS
  • K
  • KIND
  • PHI0

• Keyword descriptions

  ATOMS
  	ATOMS {Word} {Word} {Word} {Word}
  	Defines the atomic kinds involved in the improper tors.
  	This keyword cannot be repeated and it expects precisely 4 words.

  K
  	K {Real}
  	Defines the force constant of the potential
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [rad^-2*hartree]

  KIND
  	KIND {Keyword}
  	Define the kind of improper torsion potential
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: CHARMM
  	List of valid keywords: CHARMM Functional Form (CHARMM): K * [ PHI - PHI0 ]**2 G87 Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2 G96 Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2 HARMONIC Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2

  PHI0
  	PHI0 {Real}
  	Defines the phase of the potential.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [rad]